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

• ChemBase编号: 655727
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n(ccn1)CCC)CCC2)C1CCCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-12-24-14-11-22-19(24)15-23-13-5-9-21(16-23)10-8-20(26)25(17-21)18-6-3-4-7-18/h11,14,18H,2-10,12-13,15-17H2,1H3
• InChIKey: RPNQZFDGBGHXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[(1-propylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-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): 0.74367374
• LogD (pH = 7.4): 2.147583
• Log P: 2.3674982
• 摩尔折射率: 104.4731 cm^3
• 极化性: 40.756004 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: 3.0
• LOG S: -4.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5