(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 786458
• 分子式: C22H28ClN3O2
• 平均质量: 401.92962
• 单一同位素质量: 401.18700483
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H28ClN3O2/c1-3-24-22(27)21-12-18(25-13-16-7-6-9-19(11-16)28-2)15-26(21)14-17-8-4-5-10-20(17)23/h4-11,18,21,25H,3,12-15H2,1-2H3,(H,24,27)/t18-,21-/m0/s1
• InChIKey: KQFGTHHOUOEFDA-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-chlorobenzyl)-N-ethyl-4-[(3-methoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.74534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.027365284
• LogD (pH = 7.4): 1.424595
• Log P: 3.1327686
• 摩尔折射率: 113.0697 cm^3
• 极化性: 44.405907 Å^3
• 极化表面积: 53.6 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: -2.88
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6