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

• ChemBase编号: 411532
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2[nH]c(cc2)CC)CC1
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H29N3O2/c1-2-16-7-8-17(21-16)18(24)23-12-10-20(14-23)9-4-11-22(19(20)25)13-15-5-3-6-15/h7-8,15,21H,2-6,9-14H2,1H3
• InChIKey: QUXZGINQAYFVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-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): 2.1702607
• LogD (pH = 7.4): 2.170262
• Log P: 2.170262
• 摩尔折射率: 98.3957 cm^3
• 极化性: 37.445312 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.66
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4