8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 746743
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H26N4O2/c1-16-18(6-10-23-16)20(27)24-11-3-7-21(14-24)8-5-19(26)25(15-21)13-17-4-2-9-22-12-17/h2,4,6,9-10,12,23H,3,5,7-8,11,13-15H2,1H3
• InChIKey: JSCKROZYSGNPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.021301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0256605
• LogD (pH = 7.4): 1.0969255
• Log P: 1.0979352
• 摩尔折射率: 104.3021 cm^3
• 极化性: 39.501003 Å^3
• 极化表面积: 69.3 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: -0.09
• LOG S: -1.8
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3