(2S,4R)-4-amino-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 739403
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CSCc1cc(cc(c1)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CSCc1cc(C)cc(c1)C)N
• InChI: InChI=1S/C17H25N3O2S/c1-11-4-12(2)6-13(5-11)9-23-10-16(21)20-8-14(18)7-15(20)17(22)19-3/h4-6,14-15H,7-10,18H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: VUBHBRVOVCZCCU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[(3,5-dimethylbenzyl)thio]acetyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.535397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.003642
• LogD (pH = 7.4): -0.8018411
• Log P: 0.93606746
• 摩尔折射率: 94.5489 cm^3
• 极化性: 36.709854 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.9
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5