7-cyclohexyl-2-(1-methyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 777668
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2n(ccc2)C)CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-21-12-5-9-17(21)18(24)22-14-11-20(15-22)10-6-13-23(19(20)25)16-7-3-2-4-8-16/h5,9,12,16H,2-4,6-8,10-11,13-15H2,1H3
• InChIKey: WBKNXTILEZRWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(1-methyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(1-methylpyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2459772
• LogD (pH = 7.4): 2.245979
• Log P: 2.245979
• 摩尔折射率: 98.0899 cm^3
• 极化性: 37.44294 Å^3

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.72