N-cyclopentyl-9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 466231
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NC1CCCC1)CCC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)NC1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19-9-11-21(16-25(19)14-18-8-3-4-12-22-18)10-5-13-24(15-21)20(27)23-17-6-1-2-7-17/h3-4,8,12,17H,1-2,5-7,9-11,13-16H2,(H,23,27)
• InChIKey: XFAQPLIYVBGTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-cyclopentyl-9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.022275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2729304
• LogD (pH = 7.4): 1.290392
• Log P: 1.2906196
• 摩尔折射率: 103.1875 cm^3
• 极化性: 40.26468 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3