(3S,4R)-1-(4-chloro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 651592
• 分子式: C19H18ClNO3
• 平均质量: 343.80412
• 单一同位素质量: 343.09752112
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)C)Cl)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H18ClNO3/c1-12-9-14(7-8-17(12)20)18(22)21-10-15(16(11-21)19(23)24)13-5-3-2-4-6-13/h2-9,15-16H,10-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: HMGYCUXYYHIAAG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-chloro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(4-chloro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.19666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3500807
• LogD (pH = 7.4): 0.6362023
• Log P: 3.6719306
• 摩尔折射率: 92.9693 cm^3
• 极化性: 35.393543 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.4
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3