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

• ChemBase编号: 363552
• 分子式: C25H28ClN3O5
• 平均质量: 485.95992
• 单一同位素质量: 485.17174869
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@H]1C[C@H](N(Cc2cc(cc(c2)OC)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)cc(c1)OC)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C25H28ClN3O5/c1-14-20-9-16(26)5-6-21(20)28-23(14)24(30)27-17-10-22(25(31)34-4)29(13-17)12-15-7-18(32-2)11-19(8-15)33-3/h5-9,11,17,22,28H,10,12-13H2,1-4H3,(H,27,30)/t17-,22-/m0/s1
• InChIKey: UATBUJWCDYXSNQ-JTSKRJEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2004032
• LogD (pH = 7.4): 3.3925095
• Log P: 3.395602
• 摩尔折射率: 129.5668 cm^3
• 极化性: 51.092773 Å^3
• 极化表面积: 92.89 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: 6
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.85
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 5