(2S,4R)-N,N-diethyl-1-methyl-4-{2-[(2-methylphenyl)sulfanyl]acetamido}pyrrolidine-2-carboxamide

• ChemBase编号: 839572
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)CSc1c(C)cccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)CSc1ccccc1C)CC
• InChI: InChI=1S/C19H29N3O2S/c1-5-22(6-2)19(24)16-11-15(12-21(16)4)20-18(23)13-25-17-10-8-7-9-14(17)3/h7-10,15-16H,5-6,11-13H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: AZJAOQHWWQMVMD-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-{2-[(2-methylphenyl)sulfanyl]acetamido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-{2-[(2-methylphenyl)sulfanyl]acetamido}pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-({[(2-methylphenyl)thio]acetyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.585739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43017116
• LogD (pH = 7.4): 1.6198909
• Log P: 1.7090787
• 摩尔折射率: 104.3376 cm^3
• 极化性: 40.45081 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7