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

• ChemBase编号: 625753
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(C2)CCCc2ccccc2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O3/c1-19-15-20(2)31(29-19)24-13-7-12-22(16-24)26(32)28-23-17-25(27(33)34-3)30(18-23)14-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-13,15-16,23,25H,8,11,14,17-18H2,1-3H3,(H,28,32)/t23-,25+/m1/s1
• InChIKey: XHLGJNUHOUKLNX-NOZRDPDXSA-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-(3-phenylpropyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(3-phenylpropyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.246564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7225008
• LogD (pH = 7.4): 3.6778343
• Log P: 3.7246952
• 摩尔折射率: 133.2893 cm^3
• 极化性: 51.418285 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8