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

• ChemBase编号: 753285
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1cc(OC)ccc1)C1CC1)C(=O)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21NO4S/c1-22-12-3-2-4-13(7-12)23-10-16(19)18-8-14(11-5-6-11)15(9-18)17(20)21/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: LMNVCSCYTWNIIL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0240993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18177652
• LogD (pH = 7.4): -1.4769495
• Log P: 1.6681347
• 摩尔折射率: 88.5738 cm^3
• 极化性: 34.600613 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6