methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 627209
• 分子式: C27H25ClN4O3
• 平均质量: 488.9654
• 单一同位素质量: 488.16151836
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)Cc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C27H25ClN4O3/c1-35-27(34)23-13-20(16-32(23)15-17-6-5-11-29-14-17)30-26(33)25-24(18-7-3-2-4-8-18)21-12-19(28)9-10-22(21)31-25/h2-12,14,20,23,31H,13,15-16H2,1H3,(H,30,33)/t20-,23-/m0/s1
• InChIKey: DECIXFACKJXQBR-REWPJTCUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.312389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3570087
• LogD (pH = 7.4): 3.6224117
• Log P: 3.6270761
• 摩尔折射率: 134.5785 cm^3
• 极化性: 54.33755 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -6.75
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6