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

• ChemBase编号: 372631
• 分子式: C30H30ClN3O5
• 平均质量: 548.0293
• 单一同位素质量: 547.18739876
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)Cc1cc(c(cc1)O)OCC)C(=O)OC
• Canonical SMILES: CCOc1cc(ccc1O)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O5/c1-3-39-26-13-18(9-12-25(26)35)16-34-17-21(15-24(34)30(37)38-2)32-29(36)28-27(19-7-5-4-6-8-19)22-14-20(31)10-11-23(22)33-28/h4-14,21,24,33,35H,3,15-17H2,1-2H3,(H,32,36)/t21-,24+/m1/s1
• InChIKey: LGNZUVZLYCNOIE-QPPBQGQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.914082
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.4953036
• LogD (pH = 7.4): 4.734875
• Log P: 4.7403197
• 摩尔折射率: 149.9281 cm^3
• 极化性: 60.19345 Å^3
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 5.41
• LOG S: -6.93
• 极化表面积: 103.89 Å^2
• 可自由旋转的化学键: 6