(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 342548
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cccnc1N
• InChI: InChI=1S/C18H21N3O2/c1-12-5-2-3-7-14(12)15-10-21(11-16(15)18(22)23)9-13-6-4-8-20-17(13)19/h2-8,15-16H,9-11H2,1H3,(H2,19,20)(H,22,23)/t15-,16+/m0/s1
• InChIKey: ZWURRGVOUFJALI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4338753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52906317
• LogD (pH = 7.4): -0.47422603
• Log P: -0.4734702
• 摩尔折射率: 90.6924 cm^3
• 极化性: 34.28028 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.18
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4