8-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 795274
• 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)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c1-16-10-18(23-11-16)20(27)24-9-3-6-21(14-24)7-5-19(26)25(15-21)13-17-4-2-8-22-12-17/h2,4,8,10-12,23H,3,5-7,9,13-15H2,1H3
• InChIKey: VUSVPATYLYDJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-methyl-1H-pyrrole-2-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.740293
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2595218
• LogD (pH = 7.4): 1.3307867
• Log P: 1.3317964
• 摩尔折射率: 104.0711 cm^3
• 极化性: 39.50081 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: -0.46
• LOG S: -1.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3