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

• ChemBase编号: 842226
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)c([nH]cc1)C
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-15-17(8-11-21-15)18(24)22-13-10-20(14-22)9-5-12-23(19(20)25)16-6-3-2-4-7-16/h8,11,16,21H,2-7,9-10,12-14H2,1H3
• InChIKey: HOEBBVHOKDGPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(2-methyl-1H-pyrrole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.020446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3018613
• LogD (pH = 7.4): 2.3018632
• Log P: 2.3018632
• 摩尔折射率: 98.4654 cm^3
• 极化性: 37.446205 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.56
• LOG S: -3.04
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2