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

• ChemBase编号: 540715
• 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)CSCc1c(C)cccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)CSCc1ccccc1C
• InChI: InChI=1S/C18H27N3O2S/c1-4-19-18(23)16-9-15(10-21(16)3)20-17(22)12-24-11-14-8-6-5-7-13(14)2/h5-8,15-16H,4,9-12H2,1-3H3,(H,19,23)(H,20,22)/t15-,16+/m1/s1
• InChIKey: JQUDJJMJCPTQMJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.274186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32223693
• LogD (pH = 7.4): 1.3187878
• Log P: 1.3714063
• 摩尔折射率: 99.4289 cm^3
• 极化性: 38.62783 Å^3
• 极化表面积: 61.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 61.44 Å^2