2-cyclopentyl-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 365221
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1(C(C(=O)N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16(24-14-11-22-17(24)2)20(27)23-12-9-21(10-13-23)8-7-19(26)25(15-21)18-5-3-4-6-18/h11,14,16,18H,3-10,12-13,15H2,1-2H3
• InChIKey: PRBDUUXRAVIUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12840052
• LogD (pH = 7.4): 0.9187332
• Log P: 1.1279188
• 摩尔折射率: 104.1196 cm^3
• 极化性: 40.451927 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.56
• LOG S: -3.25
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3