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

• ChemBase编号: 654520
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1[nH]c(cc1)CC)CC2)C1CN(CC1)C
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-16-4-5-18(22-16)20(27)24-12-9-21(10-13-24)8-6-19(26)25(15-21)17-7-11-23(2)14-17/h4-5,17,22H,3,6-15H2,1-2H3
• InChIKey: AGLDJMIGDPQFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8659725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7913368
• LogD (pH = 7.4): -0.017202869
• Log P: 0.8445969
• 摩尔折射率: 106.9876 cm^3
• 极化性: 40.812847 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.23
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 3