1-(3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethan-1-one

• ChemBase编号: 522106
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: c1(c(c(cc(c1C(=O)C)C)C)CN1CC(CC1)CN)C
• Canonical SMILES: NCC1CCN(C1)Cc1c(C)cc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H26N2O/c1-11-7-12(2)17(14(4)20)13(3)16(11)10-19-6-5-15(8-18)9-19/h7,15H,5-6,8-10,18H2,1-4H3
• InChIKey: XLQSXRRTHLXQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethanone
• 别名: 1-(3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-2,4,6-trimethylphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.418322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9791832
• LogD (pH = 7.4): -0.7052622
• Log P: 2.2813208
• 摩尔折射率: 85.6271 cm^3
• 极化性: 32.749767 Å^3
• 极化表面积: 46.33 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.93
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4