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

• ChemBase编号: 368541
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(c3ccc(cc3)F)ccc2)C1)C1CCN(CC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)NC(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3O3/c1-28-12-10-22(11-13-28)29-16-21(15-23(29)25(31)32-2)27-24(30)19-5-3-4-18(14-19)17-6-8-20(26)9-7-17/h3-9,14,21-23H,10-13,15-16H2,1-2H3,(H,27,30)/t21-,23+/m1/s1
• InChIKey: YTCLTYSUKVWOAA-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65574676
• LogD (pH = 7.4): 1.0535755
• Log P: 2.6669757
• 摩尔折射率: 122.0215 cm^3
• 极化性: 48.20972 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5