9-(5-ethyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 336137
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C21H29N5O2/c1-2-16-3-4-18(24-16)20(28)25-11-8-21(9-12-25)7-5-19(27)26(14-21)10-6-17-13-22-15-23-17/h3-4,13,15,24H,2,5-12,14H2,1H3,(H,22,23)
• InChIKey: XALIEFSKWFPQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1H-pyrrole-2-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.032844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.013217465
• LogD (pH = 7.4): 0.7502323
• Log P: 0.8022383
• 摩尔折射率: 108.1465 cm^3
• 极化性: 40.909225 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.96
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5