(2S,4R)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 552675
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCCSC)C(=O)NCC)c(cc(cc1)C)O
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C19H29N3O3S/c1-4-20-19(25)16-11-14(12-22(16)8-5-9-26-3)21-18(24)15-7-6-13(2)10-17(15)23/h6-7,10,14,16,23H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: YVFDIPPWWCJWAA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)-1-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-1-[3-(methylthio)propyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.327735
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62591
• LogD (pH = 7.4): 2.0752842
• Log P: 2.1032546
• 摩尔折射率: 106.7756 cm^3
• 极化性: 40.86355 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -2.99
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8