N-cyclopentyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 668729
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)NC1CCCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c26-18-5-7-20(14-25(18)10-6-17-13-21-15-22-17)8-11-24(12-9-20)19(27)23-16-3-1-2-4-16/h13,15-16H,1-12,14H2,(H,21,22)(H,23,27)
• InChIKey: GTEILUNXNBSAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-cyclopentyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-cyclopentyl-2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31809416
• LogD (pH = 7.4): 0.41892138
• Log P: 0.47092727
• 摩尔折射率: 103.1526 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: 1.31
• LOG S: -3.04
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4