2-cyclopropyl-4-phenyl-9-propanoyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 679129
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)CC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-2-19(24)22-12-10-21(11-13-22)14-18(16-6-4-3-5-7-16)20(25)23(15-21)17-8-9-17/h3-7,17-18H,2,8-15H2,1H3
• InChIKey: HUFGZJSGFCUROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-phenyl-9-propanoyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-4-phenyl-9-propanoyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-4-phenyl-9-propionyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1444974
• LogD (pH = 7.4): 2.1444979
• Log P: 2.1444979
• 摩尔折射率: 97.929 cm^3
• 极化性: 38.17914 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3