7-cyclohexyl-2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617858
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)c(n(cc1)C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccn(c1C)C)C1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16-18(9-13-22(16)2)19(25)23-14-11-21(15-23)10-6-12-24(20(21)26)17-7-4-3-5-8-17/h9,13,17H,3-8,10-12,14-15H2,1-2H3
• InChIKey: ZNJNDHSYIQXURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(1,2-dimethylpyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-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): 2.5255373
• LogD (pH = 7.4): 2.5255394
• Log P: 2.5255394
• 摩尔折射率: 103.3621 cm^3
• 极化性: 39.205093 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.53
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2