2-(cyclopropylmethyl)-9-[2-(1H-imidazol-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 752521
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(CCn1cncc1)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)CCn1cncc1
• InChI: InChI=1S/C18H28N4O/c23-17-3-4-18(14-22(17)13-16-1-2-16)5-8-20(9-6-18)11-12-21-10-7-19-15-21/h7,10,15-16H,1-6,8-9,11-14H2
• InChIKey: YJRYOPHJPTXUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(1H-imidazol-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(imidazol-1-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[2-(1H-imidazol-1-yl)ethyl]-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): -2.6495345
• LogD (pH = 7.4): -0.86929697
• Log P: 0.762217
• 摩尔折射率: 91.0327 cm^3
• 极化性: 35.23378 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: 1.49
• LOG S: -2.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5