2-cyclopentyl-9-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 573901
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c1(n(cnc1)C1CCCC1)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C23H36N4O/c28-22-9-10-23(17-26(22)19-5-1-2-6-19)11-13-25(14-12-23)16-21-15-24-18-27(21)20-7-3-4-8-20/h15,18-20H,1-14,16-17H2
• InChIKey: MHEYLIILPLFITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(3-cyclopentylimidazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-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): 0.07697902
• LogD (pH = 7.4): 1.7285026
• Log P: 2.5337968
• 摩尔折射率: 112.3182 cm^3
• 极化性: 43.7098 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.51
• LOG S: -4.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4