2-cyclopropyl-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 491077
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(ccc1)C)CC2)C1CC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O2/c1-16-3-2-4-17(13-16)14-20(25)22-11-9-21(10-12-22)8-7-19(24)23(15-21)18-5-6-18/h2-4,13,18H,5-12,14-15H2,1H3
• InChIKey: GYMVMYZMEYVZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(3-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(3-methylphenyl)acetyl]-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): 2.1149325
• LogD (pH = 7.4): 2.1149328
• Log P: 2.1149328
• 摩尔折射率: 98.3957 cm^3
• 极化性: 38.102104 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: 2.47
• LOG S: -3.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3