8-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 727473
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C22H34N4O/c27-21-8-10-22(16-25(21)13-18-6-7-18)9-3-11-24(15-22)14-20-12-23-17-26(20)19-4-1-2-5-19/h12,17-19H,1-11,13-16H2
• InChIKey: FTGNKQGWVNULBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(3-cyclopentylimidazol-4-yl)methyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2-(cyclopropylmethyl)-2,8-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): -0.23493949
• LogD (pH = 7.4): 1.402919
• Log P: 2.1155796
• 摩尔折射率: 107.693 cm^3
• 极化性: 41.86766 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5