(3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 335490
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cc(ccc1)CCN)C(=O)O
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H26N2O2/c1-15-5-2-3-8-18(15)19-13-23(14-20(19)21(24)25)12-17-7-4-6-16(11-17)9-10-22/h2-8,11,19-20H,9-10,12-14,22H2,1H3,(H,24,25)/t19-,20+/m0/s1
• InChIKey: WEYDTDNDWJYROD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(2-aminoethyl)benzyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6063638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5930336
• LogD (pH = 7.4): -1.6145793
• Log P: 0.3256019
• 摩尔折射率: 101.0638 cm^3
• 极化性: 39.18629 Å^3
• 极化表面积: 66.56 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -6.09
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 6