(1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 864710
• 分子式: C19H24N2
• 平均质量: 280.40726
• 单一同位素质量: 280.19394878
• SMILES: N1(Cc2cc(c3c(C)cccc3)ccc2)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C19H24N2/c1-15-5-2-3-8-19(15)18-7-4-6-16(11-18)13-21-10-9-17(12-20)14-21/h2-8,11,17H,9-10,12-14,20H2,1H3
• InChIKey: UHUAGSZYCLPUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[3-(2-methylphenyl)phenyl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(2'-methylbiphenyl-3-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.693265
• LogD (pH = 7.4): -0.59512407
• Log P: 3.344056
• 摩尔折射率: 90.2781 cm^3
• 极化性: 36.599228 Å^3
• 极化表面积: 29.26 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.16
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 4