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

• ChemBase编号: 597101
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)CCc1ccc(cc1)C)C1CCN(CC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H33N3O3/c1-16-4-6-17(7-5-16)8-9-21(26)23-18-14-20(22(27)28-3)25(15-18)19-10-12-24(2)13-11-19/h4-7,18-20H,8-15H2,1-3H3,(H,23,26)/t18-,20+/m1/s1
• InChIKey: YALMHWHPFRHKCC-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[3-(4-methylphenyl)propanamido]-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[3-(4-methylphenyl)propanoyl]amino}-1-(1-methyl-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.81698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5515459
• LogD (pH = 7.4): 0.19961794
• Log P: 1.8152038
• 摩尔折射率: 110.3625 cm^3
• 极化性: 43.28412 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: 1.89
• LOG S: -2.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6