N-cyclopentyl-3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 566760
• 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)CCN(C(=O)NC1CCCC1)CC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19-8-9-21(16-25(19)15-18-7-3-4-12-22-18)10-13-24(14-11-21)20(27)23-17-5-1-2-6-17/h3-4,7,12,17H,1-2,5-6,8-11,13-16H2,(H,23,27)
• InChIKey: HEFLTHIZFSSTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-cyclopentyl-3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-cyclopentyl-3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0875435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.117025
• LogD (pH = 7.4): 1.1344845
• Log P: 1.1347121
• 摩尔折射率: 103.3415 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: 1.65
• LOG S: -2.01
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3