7-(cyclohexylmethyl)-2-cyclopentanecarbonyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 407063
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)C1CCCC1
• InChI: InChI=1S/C21H34N2O2/c24-19(18-9-4-5-10-18)23-14-12-21(16-23)11-6-13-22(20(21)25)15-17-7-2-1-3-8-17/h17-18H,1-16H2
• InChIKey: BATGGPHMAPGSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-cyclopentanecarbonyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-cyclopentanecarbonyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-(cyclopentylcarbonyl)-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): 3.1521876
• LogD (pH = 7.4): 3.1521897
• Log P: 3.1521897
• 摩尔折射率: 99.2184 cm^3
• 极化性: 38.90821 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: 3.03
• LOG S: -3.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3