methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 394394
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(C/C(=C/c2ccccc2)/C)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C(=C/c1ccccc1)/C)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H31N3O3/c1-17(13-20-9-6-5-7-10-20)15-30-16-21(14-24(30)27(32)33-4)29-26(31)23-12-8-11-22-18(2)19(3)28-25(22)23/h5-13,21,24,28H,14-16H2,1-4H3,(H,29,31)/b17-13+/t21-,24+/m1/s1
• InChIKey: GMDWYWPKPNYKKU-KLLTYKNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2,3-dimethyl-1H-indole-7-amido)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.884393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7117352
• LogD (pH = 7.4): 4.226944
• Log P: 4.239737
• 摩尔折射率: 131.7084 cm^3
• 极化性: 51.318996 Å^3
• 极化表面积: 74.43 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: 4
• 质子供体: 2
• Log P: 5.13
• LOG S: -6.95
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 6