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

• ChemBase编号: 478428
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C23H26ClN3O2/c24-19-5-1-4-18(15-19)22(29)27-13-8-23(9-14-27)16-20(23)21(28)26-10-2-3-17-6-11-25-12-7-17/h1,4-7,11-12,15,20H,2-3,8-10,13-14,16H2,(H,26,28)
• InChIKey: QGSHMGGZSYDHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-chlorobenzoyl)-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-chlorobenzoyl)-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.022144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.611797
• LogD (pH = 7.4): 2.7267544
• Log P: 2.728498
• 摩尔折射率: 113.8686 cm^3
• 极化性: 43.734886 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: 1.48
• LOG S: -5.79
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6