3-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 599885
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)CC=C)CC1)N
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-3-4-13-9-12(5-6-14(13)21-2)10-18-8-7-16(17,11-18)15(19)20/h3,5-6,9H,1,4,7-8,10-11,17H2,2H3,(H,19,20)
• InChIKey: DPVOPMIGUVVLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 1-(3-allyl-4-methoxybenzyl)-3-aminopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2780104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8145741
• LogD (pH = 7.4): -0.6833705
• Log P: -0.6825218
• 摩尔折射率: 81.992 cm^3
• 极化性: 32.00569 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.01
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6