N-[4-(methylsulfanyl)phenyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 686923
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(C(=O)c1cc(N3C(=O)CCC3)ccc1)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C26H29N3O3S/c1-33-21-9-7-19(8-10-21)27-24(31)22-17-26(22)11-14-28(15-12-26)25(32)18-4-2-5-20(16-18)29-13-3-6-23(29)30/h2,4-5,7-10,16,22H,3,6,11-15,17H2,1H3,(H,27,31)
• InChIKey: DBZUHKHMNAMXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(methylsulfanyl)phenyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[4-(methylsulfanyl)phenyl]-6-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[4-(methylthio)phenyl]-6-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8589876
• LogD (pH = 7.4): 2.8589876
• Log P: 2.8589876
• 摩尔折射率: 132.4436 cm^3
• 极化性: 49.944912 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.86
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4