N-(3-chloro-4-methoxyphenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 653563
• 分子式: C24H27ClN2O3S
• 平均质量: 459.00078
• 单一同位素质量: 458.14309141
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C24H27ClN2O3S/c1-30-21-8-5-17(14-20(21)25)26-23(29)19-15-24(19)9-11-27(12-10-24)22(28)13-16-3-6-18(31-2)7-4-16/h3-8,14,19H,9-13,15H2,1-2H3,(H,26,29)
• InChIKey: XBLQAYPHIMJTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-{[4-(methylthio)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.956747
• LogD (pH = 7.4): 3.956747
• Log P: 3.956747
• 摩尔折射率: 126.8888 cm^3
• 极化性: 48.57908 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4