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

• ChemBase编号: 663333
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c4c(ccc3)cccc4)C2)C(=O)OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C29H30N4O3/c1-19-14-20(2)33(31-19)25-12-7-10-22(15-25)28(34)30-24-16-27(29(35)36-3)32(18-24)17-23-11-6-9-21-8-4-5-13-26(21)23/h4-15,24,27H,16-18H2,1-3H3,(H,30,34)/t24-,27+/m1/s1
• InChIKey: JCDULJAHKVIUDR-SQHAQQRYSA-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-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(1-naphthylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.246561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9649675
• LogD (pH = 7.4): 3.9324892
• Log P: 3.980942
• 摩尔折射率: 140.3835 cm^3
• 极化性: 55.333355 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 5.21
• LOG S: -6.81
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6