7-cyclohexyl-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 576275
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2[nH]c(cc2)CC)CC1
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-2-16-9-10-18(22-16)19(25)23-14-12-21(15-23)11-6-13-24(20(21)26)17-7-4-3-5-8-17/h9-10,17,22H,2-8,11-15H2,1H3
• InChIKey: VHEYJCOEBWTMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.864523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7443848
• LogD (pH = 7.4): 2.7443867
• Log P: 2.7443867
• 摩尔折射率: 102.8669 cm^3
• 极化性: 39.28459 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3