methyl (2S,4S)-4-(2-fluorobenzamido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate

• ChemBase编号: 568230
• 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)c2c(F)cccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C26H32FN3O3/c1-33-26(32)24-17-20(28-25(31)22-9-5-6-10-23(22)27)18-30(24)21-12-15-29(16-13-21)14-11-19-7-3-2-4-8-19/h2-10,20-21,24H,11-18H2,1H3,(H,28,31)/t20-,24-/m0/s1
• InChIKey: LUZUMYFUYMLBJC-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2-fluorobenzamido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2-fluorobenzamido)-1-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(2-fluorobenzoyl)amino]-1-[1-(2-phenylethyl)-4-piperidinyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.359266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40420792
• LogD (pH = 7.4): 1.0606024
• Log P: 3.0328846
• 摩尔折射率: 126.2529 cm^3
• 极化性: 48.639023 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7