(3S,4S)-4-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 390452
• 分子式: C16H21NO5S
• 平均质量: 339.40664
• 单一同位素质量: 339.11404378
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H21NO5S/c1-10-3-6-14(22-2)15(7-10)23(20,21)17-8-12(11-4-5-11)13(9-17)16(18)19/h3,6-7,11-13H,4-5,8-9H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: BQWUMLQVILHXLB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(2-methoxy-5-methylbenzenesulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6747167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.023567522
• LogD (pH = 7.4): -1.5158203
• Log P: 1.799663
• 摩尔折射率: 84.9596 cm^3
• 极化性: 33.750484 Å^3
• 极化表面积: 83.91 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: 1
• Log P: 2.39
• LOG S: -3.32
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4