N-[(2R,3R)-2-ethoxy-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 364432
• Molecular Formular: C26H32N4O4S
• Molecular Mass: 496.62168
• Monoisotopic Mass: 496.21442652
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(C(=O)[C@H]1NC(=S)N[C@@H](C1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)cccc2
• InChI: InChI=1S/C26H32N4O4S/c1-3-33-22-21(29-23(31)20-9-6-14-34-20)17-7-4-5-8-18(17)26(22)10-12-30(13-11-26)24(32)19-15-16(2)27-25(35)28-19/h4-9,14,16,19,21-22H,3,10-13,15H2,1-2H3,(H,29,31)(H2,27,28,35)/t16-,19+,21-,22+/m1/s1
• InChIKey: VUPZOBHRRWWTGH-SAIGTISXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• Synonyms: N-((2R*,3R*)-2-ethoxy-1'-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.22024
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7061917
• LogD (pH = 7.4): 1.7061859
• Log P: 1.7061918
• Molar Refractivity: 136.5728 cm^3
• Polarizability: 52.68228 Å^3
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -6.23
• Polar Surface Area: 95.84 Å^2
• Rotatable Bonds: 3