9-oxo-N-propyl-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 408106
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCCC)CCC2)CCc1ncccc1
• Canonical SMILES: CCCNC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-2-11-22-19(26)24-13-5-9-20(16-24)10-7-18(25)23(15-20)14-8-17-6-3-4-12-21-17/h3-4,6,12H,2,5,7-11,13-16H2,1H3,(H,22,26)
• InChIKey: HTVUOIYWYCAYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-oxo-N-propyl-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 9-oxo-N-propyl-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 9-oxo-N-propyl-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.265776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0082868
• LogD (pH = 7.4): 1.0516764
• Log P: 1.0522608
• 摩尔折射率: 100.7463 cm^3
• 极化性: 39.15181 Å^3
• 极化表面积: 65.54 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: 1.89
• LOG S: -2.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5