methyl (2S,4R)-4-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 612609
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)OC)c(c(s1)C)C)n1cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1c(sc(c1C)C)n1cccc1
• InChI: InChI=1S/C18H23N3O3S/c1-11-12(2)25-17(21-7-5-6-8-21)15(11)16(22)19-13-9-14(18(23)24-4)20(3)10-13/h5-8,13-14H,9-10H2,1-4H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: DUHOTGZNYLALIM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-amido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-amido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-({[4,5-dimethyl-2-(1H-pyrrol-1-yl)-3-thienyl]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.111433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3680344
• LogD (pH = 7.4): 2.9037812
• Log P: 2.917481
• 摩尔折射率: 107.3334 cm^3
• 极化性: 37.147804 Å^3
• 极化表面积: 63.57 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.52
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5