methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase编号: 730252
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(C1)CCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C25H28ClN3O3/c1-16-20-13-18(26)10-11-21(20)28-23(16)24(30)27-19-14-22(25(31)32-2)29(15-19)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19,22,28H,6,9,12,14-15H2,1-2H3,(H,27,30)/t19-,22+/m1/s1
• InChIKey: HUBMSCFRBHBDEZ-KNQAVFIVSA-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-phenylpropyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-(3-phenylpropyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.436349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4431345
• LogD (pH = 7.4): 4.397318
• Log P: 4.4441743
• 摩尔折射率: 125.9964 cm^3
• 极化性: 49.652096 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 5.2
• LOG S: -6.7
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7