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

• ChemBase编号: 399368
• 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(Cc2c(c(OCC)ccc2)O)C1)C(=O)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C25H28ClN3O5/c1-4-34-21-7-5-6-15(23(21)30)12-29-13-17(11-20(29)25(32)33-3)27-24(31)22-14(2)18-10-16(26)8-9-19(18)28-22/h5-10,17,20,28,30H,4,11-13H2,1-3H3,(H,27,31)/t17-,20-/m0/s1
• InChIKey: CMGFYYYIFCRZMQ-PXNSSMCTSA-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-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-chloro-3-methyl-1H-indole-2-amido)-1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]amino}-1-(3-ethoxy-2-hydroxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 9.179101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9319446
• LogD (pH = 7.4): 3.5790553
• Log P: 3.606516
• 摩尔折射率: 129.8331 cm^3
• 极化性: 51.02368 Å^3
• 极化表面积: 103.89 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: 3
• Log P: 4.18
• LOG S: -5.93
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 5