(2S,4S)-4-[3-(benzylsulfanyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 701219
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSCc1ccccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCSCc1ccccc1
• InChI: InChI=1S/C18H27N3O2S/c1-3-19-18(23)16-11-15(12-21(16)2)20-17(22)9-10-24-13-14-7-5-4-6-8-14/h4-8,15-16H,3,9-13H2,1-2H3,(H,19,23)(H,20,22)/t15-,16-/m0/s1
• InChIKey: NVZJFBAWFHYIDR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[3-(benzylsulfanyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[3-(benzylsulfanyl)propanamido]-N-ethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(benzylthio)propanoyl]amino}-N-ethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.314063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07042324
• LogD (pH = 7.4): 1.1931173
• Log P: 1.3025535
• 摩尔折射率: 98.9887 cm^3
• 极化性: 38.702034 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8