N-(3,3-diphenylpropyl)-6-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 329485
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(C(=O)[C@H]1NC(=O)SC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)[C@@H]1CSC(=O)N1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O3S/c31-24(28-14-11-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20)22-17-27(22)12-15-30(16-13-27)25(32)23-18-34-26(33)29-23/h1-10,21-23H,11-18H2,(H,28,31)(H,29,33)/t22?,23-/m0/s1
• InChIKey: JSDLTLBJYOJJAO-WCSIJFPASA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-{[(4R)-2-oxo-1,3-thiazolidin-4-yl]carbonyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.168945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.958157
• LogD (pH = 7.4): 2.958151
• Log P: 2.9581575
• 摩尔折射率: 133.8961 cm^3
• 极化性: 52.088394 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.72
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7