(3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 554869
• 分子式: C19H18ClNO5
• 平均质量: 375.80292
• 单一同位素质量: 375.08735036
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)O)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C19H18ClNO5/c1-26-13-4-2-3-11(7-13)15-9-21(10-16(15)19(24)25)18(23)14-8-12(20)5-6-17(14)22/h2-8,15-16,22H,9-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: PGABBFCMGFMGQM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(5-chloro-2-hydroxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8459785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6864737
• LogD (pH = 7.4): -0.0863704
• Log P: 3.3472726
• 摩尔折射率: 96.3722 cm^3
• 极化性: 36.81055 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.91
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4