6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 387375
• 分子式: C26H30ClN3O2
• 平均质量: 451.9883
• 单一同位素质量: 451.2026549
• SMILES: C1(C(=O)N2CCC3(C(C3)C(=O)NCCCc3ccncc3)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)Cl)NCCCc1ccncc1
• InChI: InChI=1S/C26H30ClN3O2/c27-21-5-3-20(4-6-21)26(9-10-26)24(32)30-16-11-25(12-17-30)18-22(25)23(31)29-13-1-2-19-7-14-28-15-8-19/h3-8,14-15,22H,1-2,9-13,16-18H2,(H,29,31)
• InChIKey: WYXAGZGOUVIXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.459877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2272372
• LogD (pH = 7.4): 3.3421946
• Log P: 3.3439379
• 摩尔折射率: 125.1933 cm^3
• 极化性: 48.737755 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.69
• LOG S: -5.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7