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

• ChemBase编号: 605395
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCCC1)c1[nH]ccc1
• InChI: InChI=1S/C19H27N3O2/c23-17(16-8-4-11-20-16)21-13-10-19(14-21)9-5-12-22(18(19)24)15-6-2-1-3-7-15/h4,8,11,15,20H,1-3,5-7,9-10,12-14H2
• InChIKey: LSRKTBPETHYERH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7593155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.022301
• LogD (pH = 7.4): 2.0223029
• Log P: 2.022303
• 摩尔折射率: 93.1932 cm^3
• 极化性: 35.684372 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: 0.73
• LOG S: -2.23
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2