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

• ChemBase编号: 425769
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)c([nH]cc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H27N5O2/c1-15-11-24-17(12-23-15)13-26-14-21(5-3-19(26)27)6-9-25(10-7-21)20(28)18-4-8-22-16(18)2/h4,8,11-12,22H,3,5-7,9-10,13-14H2,1-2H3
• InChIKey: CXVGFKFRGYZHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.062817946
• LogD (pH = 7.4): -0.06280286
• Log P: -0.06280266
• 摩尔折射率: 106.3685 cm^3
• 极化性: 40.385773 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.64
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3