2-(3-chlorobenzoyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 335052
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H27ClN2O2/c22-17-7-4-6-16(14-17)19(25)23-13-11-21(15-23)10-5-12-24(20(21)26)18-8-2-1-3-9-18/h4,6-7,14,18H,1-3,5,8-13,15H2
• InChIKey: MXZRAOSWIVLYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorobenzoyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-chlorobenzoyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-chlorobenzoyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6264603
• LogD (pH = 7.4): 3.6264625
• Log P: 3.6264625
• 摩尔折射率: 103.3617 cm^3
• 极化性: 39.840218 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: 3.36
• LOG S: -4.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2