(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 330087
• 分子式: C26H35ClN4O
• 平均质量: 455.0353
• 单一同位素质量: 454.24993944
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC1CCN(Cc2ccccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H35ClN4O/c1-2-28-26(32)25-16-23(19-31(25)18-21-10-6-7-11-24(21)27)29-22-12-14-30(15-13-22)17-20-8-4-3-5-9-20/h3-11,22-23,25,29H,2,12-19H2,1H3,(H,28,32)/t23-,25-/m0/s1
• InChIKey: BXPHWXVQFTURKQ-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(1-benzyl-4-piperidinyl)amino]-1-(2-chlorobenzyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.98214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7090013
• LogD (pH = 7.4): 0.688312
• Log P: 3.317246
• 摩尔折射率: 132.0576 cm^3
• 极化性: 51.906128 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: 3.9
• LOG S: -2.9
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7