N-cyclopentyl-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 817148
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)NC1CCCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)NC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-18-6-9-20(13-24(18)11-7-17-12-21-15-22-17)8-3-10-25(14-20)19(27)23-16-4-1-2-5-16/h12,15-16H,1-11,13-14H2,(H,21,22)(H,23,27)
• InChIKey: IOTWRKMCAVVDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-cyclopentyl-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16218877
• LogD (pH = 7.4): 0.5748288
• Log P: 0.62683475
• 摩尔折射率: 102.9986 cm^3
• 极化性: 39.836372 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4