methyl (2S,4R)-4-(2-phenylbenzamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 727664
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1ccncc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-31-25(30)23-15-20(17-28(23)16-18-11-13-26-14-12-18)27-24(29)22-10-6-5-9-21(22)19-7-3-2-4-8-19/h2-14,20,23H,15-17H2,1H3,(H,27,29)/t20-,23+/m1/s1
• InChIKey: DZTCMZYGXWSWDW-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-phenylbenzamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-phenylbenzamido)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(2-biphenylylcarbonyl)amino]-1-(4-pyridinylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.546241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6794627
• LogD (pH = 7.4): 2.9984381
• Log P: 3.0042682
• 摩尔折射率: 118.8097 cm^3
• 极化性: 47.268288 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.8
• LOG S: -4.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6