N-cyclopentyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 385384
• 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)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H30N4O2/c26-19-5-8-21(16-25(19)15-17-6-11-22-12-7-17)9-13-24(14-10-21)20(27)23-18-3-1-2-4-18/h6-7,11-12,18H,1-5,8-10,13-16H2,(H,23,27)
• InChIKey: MVPQTKROYRYKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-cyclopentyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-cyclopentyl-3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.147758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94363564
• LogD (pH = 7.4): 1.0516206
• Log P: 1.0532402
• 摩尔折射率: 103.8637 cm^3
• 极化性: 40.26358 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