{1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 634900
• 分子式: C15H24N2
• 平均质量: 232.36446
• 单一同位素质量: 232.19394878
• SMILES: N1(Cc2cc(c(cc2C)C)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C15H24N2/c1-11-6-13(3)15(7-12(11)2)10-17-5-4-14(8-16)9-17/h6-7,14H,4-5,8-10,16H2,1-3H3
• InChIKey: ZOVBMTNQJXGUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methanamine
• 别名: 1-[1-(2,4,5-trimethylbenzyl)pyrrolidin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.3875608
• LogD (pH = 7.4): -1.3374959
• Log P: 2.7236733
• 摩尔折射率: 75.2243 cm^3
• 极化性: 29.050247 Å^3
• 极化表面积: 29.26 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.14
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3