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

• ChemBase编号: 344132
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1c(nccc1)N)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccnc1N
• InChI: InChI=1S/C18H21N3O3/c1-24-14-6-2-4-12(8-14)15-10-21(11-16(15)18(22)23)9-13-5-3-7-20-17(13)19/h2-8,15-16H,9-11H2,1H3,(H2,19,20)(H,22,23)/t15-,16+/m0/s1
• InChIKey: GEVWWUSVNKSTNS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1914475
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1996393
• LogD (pH = 7.4): -1.1492304
• Log P: -1.1453934
• 摩尔折射率: 92.1144 cm^3
• 极化性: 35.038914 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -4.84
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5