methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-(4-methylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 415532
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N3O3/c1-19-8-10-21(11-9-19)25(30)27-22-16-24(26(31)32-2)29(18-22)23-12-14-28(15-13-23)17-20-6-4-3-5-7-20/h3-11,22-24H,12-18H2,1-2H3,(H,27,30)/t22-,24+/m1/s1
• InChIKey: FAMKORXUEPCIPD-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(1-benzyl-4-piperidinyl)-4-[(4-methylbenzoyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.312862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25355756
• LogD (pH = 7.4): 1.4080468
• Log P: 3.1149428
• 摩尔折射率: 126.3227 cm^3
• 极化性: 48.97759 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: 3.48
• LOG S: -4.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6