(2R,3R)-3-amino-1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 430914
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2S/c1-20-17-21-13(10-25-17)16(24)22-8-6-18(7-9-22)12-5-3-2-4-11(12)14(19)15(18)23/h2-5,10,14-15,23H,6-9,19H2,1H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: UBRSSIYALQEXCJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926321
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.09438
• LogD (pH = 7.4): -0.86270547
• Log P: 0.8371523
• Molar Refractivity: 98.3135 cm^3
• Polarizability: 37.117363 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.55
• LOG S: -2.65
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 2