methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[2-(1H-pyrazol-1-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 581887
• 分子式: C29H35N5O3
• 平均质量: 501.6199
• 单一同位素质量: 501.27399001
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C29H35N5O3/c1-37-29(36)27-20-23(31-28(35)25-10-5-6-11-26(25)34-16-7-15-30-34)21-33(27)24-13-18-32(19-14-24)17-12-22-8-3-2-4-9-22/h2-11,15-16,23-24,27H,12-14,17-21H2,1H3,(H,31,35)/t23-,27+/m1/s1
• InChIKey: PHEMDIODHYOAKH-KCWPFWIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5209779
• LogD (pH = 7.4): 1.00203
• Log P: 2.9760013
• 摩尔折射率: 144.3982 cm^3
• 极化性: 56.06352 Å^3
• 极化表面积: 79.7 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: 7
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8