6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 846727
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: C1(C(=O)N2CCC3(C(C3)C(=O)NCCc3ncccc3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)Cl)NCCc1ccccn1
• InChI: InChI=1S/C25H28ClN3O2/c26-19-6-4-18(5-7-19)25(9-10-25)23(31)29-15-11-24(12-16-29)17-21(24)22(30)28-14-8-20-3-1-2-13-27-20/h1-7,13,21H,8-12,14-17H2,(H,28,30)
• InChIKey: CIHZCWZUEMGZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.885195
• LogD (pH = 7.4): 2.928608
• Log P: 2.9291928
• 摩尔折射率: 120.0145 cm^3
• 极化性: 46.89858 Å^3
• 极化表面积: 62.3 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: 1.31
• LOG S: -5.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6