9-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 787997
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(C(n1cccc1)(C)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H24N4O2/c1-15(2,20-9-3-4-10-20)14(22)19-11-5-16(6-12-19)13(21)17-7-8-18-16/h3-4,9-10,18H,5-8,11-12H2,1-2H3,(H,17,21)
• InChIKey: JNEFBCMMSCTFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-methyl-2-(pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.232758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7000926
• LogD (pH = 7.4): -0.21871442
• Log P: -0.008173896
• 摩尔折射率: 83.6516 cm^3
• 极化性: 32.630157 Å^3
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.76
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 2