(2S,4R)-4-amino-N-methyl-1-[6-(2-methylbutan-2-yl)-1-benzothiophene-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 702104
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)csc2c1ccc(c2)C(CC)(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1csc2c1ccc(c2)C(CC)(C)C)N
• InChI: InChI=1S/C20H27N3O2S/c1-5-20(2,3)12-6-7-14-15(11-26-17(14)8-12)19(25)23-10-13(21)9-16(23)18(24)22-4/h6-8,11,13,16H,5,9-10,21H2,1-4H3,(H,22,24)/t13-,16+/m1/s1
• InChIKey: WFDHPXTWUXAHKK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[6-(2-methylbutan-2-yl)-1-benzothiophene-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[6-(2-methylbutan-2-yl)-1-benzothiophene-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[6-(1,1-dimethylpropyl)-1-benzothien-3-yl]carbonyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.263916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5448618
• LogD (pH = 7.4): 0.6572012
• Log P: 2.394779
• 摩尔折射率: 104.602 cm^3
• 极化性: 41.517914 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4