methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 726566
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)C/C=C/c2c(OC)cccc2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1OC)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C28H32N4O4/c1-19-15-20(2)32(30-19)24-12-7-10-22(16-24)27(33)29-23-17-25(28(34)36-4)31(18-23)14-8-11-21-9-5-6-13-26(21)35-3/h5-13,15-16,23,25H,14,17-18H2,1-4H3,(H,29,33)/b11-8+/t23-,25+/m1/s1
• InChIKey: BNPYWXHTQBRGKW-DXCZFKRTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2727942
• LogD (pH = 7.4): 3.4410882
• Log P: 3.4437099
• 摩尔折射率: 140.7151 cm^3
• 极化性: 53.843857 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.86
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7