(2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 774713
• 分子式: C27H37ClN4O
• 平均质量: 469.06188
• 单一同位素质量: 468.2655895
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C27H37ClN4O/c1-20(2)29-27(33)26-16-25(19-32(26)18-22-9-6-10-23(28)15-22)30-24-11-13-31(14-12-24)17-21-7-4-3-5-8-21/h3-10,15,20,24-26,30H,11-14,16-19H2,1-2H3,(H,29,33)/t25-,26+/m1/s1
• InChIKey: WTJOVLWRARBATF-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(3-chlorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-[(1-benzyl-4-piperidinyl)amino]-1-(3-chlorobenzyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.919081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2987361
• LogD (pH = 7.4): 1.1034395
• Log P: 3.733821
• 摩尔折射率: 136.4764 cm^3
• 极化性: 53.74624 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -3.02
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7