1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 576465
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)N1CCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)N1CCCC1
• InChI: InChI=1S/C15H26N4O2/c1-17-10-11-19(14(21)18-8-2-3-9-18)12-15(17)5-4-13(20)16-7-6-15/h2-12H2,1H3,(H,16,20)
• InChIKey: BMOCRQNYMCTTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(pyrrolidin-1-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.748975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2834096
• LogD (pH = 7.4): -1.5353136
• Log P: -0.92385125
• 摩尔折射率: 81.0346 cm^3
• 极化性: 31.274155 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.5
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 0