methyl (2S,4S)-4-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 526539
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C17H26N2O5S/c1-10-7-15(23-5)11(2)12(3)16(10)25(21,22)18-13-8-14(17(20)24-6)19(4)9-13/h7,13-14,18H,8-9H2,1-6H3/t13-,14-/m0/s1
• InChIKey: XYHPGBFBLSHXQU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-methoxy-2,3,6-trimethylbenzenesulfonamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.894078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8280822
• LogD (pH = 7.4): 1.9856708
• Log P: 1.9882256
• 摩尔折射率: 95.8841 cm^3
• 极化性: 37.922726 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.46
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5