N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase ID: 534134
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)c1nsnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1nsnc1)cccc2
• InChI: InChI=1S/C21H26N4O3S/c1-13(2)19(26)23-17-14-6-4-5-7-15(14)21(18(17)28-3)8-10-25(11-9-21)20(27)16-12-22-29-24-16/h4-7,12-13,17-18H,8-11H2,1-3H3,(H,23,26)/t17-,18+/m1/s1
• InChIKey: FMKJEQOTYPHRBM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(1,2,5-thiadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.109278
• LogD (pH = 7.4): 2.109275
• Log P: 2.1092782
• Molar Refractivity: 111.6106 cm^3
• Polarizability: 42.300747 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -4.42
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 2