methyl (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 356966
• 分子式: C26H32FN3O3
• 平均质量: 453.5489832
• 单一同位素质量: 453.24277012
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C26H32FN3O3/c1-3-29-13-11-23(12-14-29)30-17-22(16-24(30)26(32)33-2)28-25(31)20-6-4-5-19(15-20)18-7-9-21(27)10-8-18/h4-10,15,22-24H,3,11-14,16-17H2,1-2H3,(H,28,31)/t22-,24+/m1/s1
• InChIKey: WWJLGJNUQRVPBZ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(1-ethylpiperidin-4-yl)-4-[3-(4-fluorophenyl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(1-ethyl-4-piperidinyl)-4-{[(4'-fluoro-3-biphenylyl)carbonyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.153899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3905833
• LogD (pH = 7.4): 1.1615545
• Log P: 3.0237837
• 摩尔折射率: 126.7701 cm^3
• 极化性: 50.05129 Å^3
• 极化表面积: 61.88 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: 3.9
• LOG S: -4.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5