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

• ChemBase编号: 465975
• 分子式: C23H30ClN3O
• 平均质量: 399.9568
• 单一同位素质量: 399.20774028
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1ccc(cc1)C(C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30ClN3O/c1-16(2)19-9-7-17(8-10-19)13-26-21-12-22(23(28)25-3)27(15-21)14-18-5-4-6-20(24)11-18/h4-11,16,21-22,26H,12-15H2,1-3H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: DCWUVPKQMFZVPW-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-chlorophenyl)methyl]-N-methyl-4-({[4-(propan-2-yl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(4-isopropylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-chlorobenzyl)-4-[(4-isopropylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.046372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0268266
• LogD (pH = 7.4): 2.2978992
• Log P: 4.178641
• 摩尔折射率: 116.0487 cm^3
• 极化性: 45.497883 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 4.88
• LOG S: -3.82
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6