2-cyclopentyl-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794990
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)C)C)CC2)C1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C23H32N2O2/c1-17-7-8-20(18(2)15-17)22(27)24-13-11-23(12-14-24)10-9-21(26)25(16-23)19-5-3-4-6-19/h7-8,15,19H,3-6,9-14,16H2,1-2H3
• InChIKey: XVKNNXZDAYJPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(2,4-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(2,4-dimethylbenzoyl)-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): 3.5373254
• LogD (pH = 7.4): 3.5373263
• Log P: 3.5373263
• 摩尔折射率: 108.5875 cm^3
• 极化性: 41.492558 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2