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

• ChemBase编号: 641375
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C22H29N5O2/c1-3-17-4-5-19(25-17)21(29)26-10-8-22(9-11-26)7-6-20(28)27(15-22)14-18-13-23-16(2)12-24-18/h4-5,12-13,25H,3,6-11,14-15H2,1-2H3
• InChIKey: NLOHVCKWPIACHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37970558
• LogD (pH = 7.4): 0.37972054
• Log P: 0.37972087
• 摩尔折射率: 110.77 cm^3
• 极化性: 42.22219 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.88
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4