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

• ChemBase编号: 726143
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C17H18FN3O2/c18-13-5-1-3-11(7-13)14-9-21(10-15(14)17(22)23)8-12-4-2-6-20-16(12)19/h1-7,14-15H,8-10H2,(H2,19,20)(H,22,23)/t14-,15+/m0/s1
• InChIKey: GJERRUGITWZRPQ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2407448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89870775
• LogD (pH = 7.4): -0.85354435
• Log P: -0.8453082
• 摩尔折射率: 85.8676 cm^3
• 极化性: 32.198254 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: 1.51
• LOG S: -4.86
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4