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

• ChemBase编号: 818637
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1n(ccn1)CCC)CCC2)C1CC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H30N4O/c1-2-10-22-12-9-20-17(22)13-21-11-3-7-19(14-21)8-6-18(24)23(15-19)16-4-5-16/h9,12,16H,2-8,10-11,13-15H2,1H3
• InChIKey: MMEAXLMLTHNALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(1-propyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(1-propylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): -0.14546318
• LogD (pH = 7.4): 1.2584457
• Log P: 1.4783608
• 摩尔折射率: 95.2711 cm^3
• 极化性: 37.072376 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: 1.87
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5