(3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 781853
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCC1CC1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CSCC1CC1
• InChI: InChI=1S/C18H23NO4S/c1-23-14-4-2-3-13(7-14)15-8-19(9-16(15)18(21)22)17(20)11-24-10-12-5-6-12/h2-4,7,12,15-16H,5-6,8-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: HHFYDWUHLXKRTL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[(cyclopropylmethyl)thio]acetyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0638328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38469106
• LogD (pH = 7.4): -1.288328
• Log P: 1.8329927
• 摩尔折射率: 93.3874 cm^3
• 极化性: 36.451828 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.04
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7