methyl (2S,4S)-4-(2,3-dimethyl-1H-indole-5-amido)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 699731
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc3c(c([nH]c3cc2)C)C)C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)c(cc1C)OC)NC(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C27H33N3O4/c1-15-10-25(33-5)16(2)9-20(15)13-30-14-21(12-24(30)27(32)34-6)29-26(31)19-7-8-23-22(11-19)17(3)18(4)28-23/h7-11,21,24,28H,12-14H2,1-6H3,(H,29,31)/t21-,24-/m0/s1
• InChIKey: KMVDEPUHGLJRHC-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7076514
• LogD (pH = 7.4): 4.2419953
• Log P: 4.2556314
• 摩尔折射率: 133.6534 cm^3
• 极化性: 51.982193 Å^3
• 极化表面积: 83.66 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: 4.97
• LOG S: -6.42
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 5