methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 344751
• 分子式: C22H24ClN3O3S
• 平均质量: 445.96226
• 单一同位素质量: 445.12269032
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(Cc2c(ccs2)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C22H24ClN3O3S/c1-12-6-7-30-19(12)11-26-10-15(9-18(26)22(28)29-3)24-21(27)20-13(2)16-8-14(23)4-5-17(16)25-20/h4-8,15,18,25H,9-11H2,1-3H3,(H,24,27)/t15-,18+/m1/s1
• InChIKey: YMADMWBTHNWQAO-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-[(3-methyl-2-thienyl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.33524
• LogD (pH = 7.4): 4.108951
• Log P: 4.137247
• 摩尔折射率: 118.5715 cm^3
• 极化性: 46.469944 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.56
• LOG S: -4.92
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5