methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 780781
• 分子式: C27H31ClF3N3O3
• 平均质量: 538.0015496
• 单一同位素质量: 537.20060421
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H31ClF3N3O3/c1-37-26(36)24-16-20(32-25(35)22-15-19(27(29,30)31)7-8-23(22)28)17-34(24)21-10-13-33(14-11-21)12-9-18-5-3-2-4-6-18/h2-8,15,20-21,24H,9-14,16-17H2,1H3,(H,32,35)/t20-,24-/m0/s1
• InChIKey: IFOXCUJBGDFYSV-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.342071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93293154
• LogD (pH = 7.4): 2.3997395
• Log P: 4.372076
• 摩尔折射率: 136.815 cm^3
• 极化性: 51.92442 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7