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

• ChemBase编号: 643539
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ncccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C22H28N4O2/c1-17-19(7-12-23-17)21(28)26-13-4-9-22(16-26)10-6-20(27)25(15-22)14-8-18-5-2-3-11-24-18/h2-3,5,7,11-12,23H,4,6,8-10,13-16H2,1H3
• InChIKey: QEDWLNXBGGPBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-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): 1.3724467
• LogD (pH = 7.4): 1.4158354
• Log P: 1.4164197
• 摩尔折射率: 108.4793 cm^3
• 极化性: 41.342793 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4