(2S,4R)-1-benzyl-N,N-diethyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 657607
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NCc1cc(c(cc1C)OC)C)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cc(C)c(cc1C)OC)CC
• InChI: InChI=1S/C26H37N3O2/c1-6-28(7-2)26(30)24-15-23(18-29(24)17-21-11-9-8-10-12-21)27-16-22-13-20(4)25(31-5)14-19(22)3/h8-14,23-24,27H,6-7,15-18H2,1-5H3/t23-,24+/m1/s1
• InChIKey: BTOPGHGHPBERSK-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-N,N-diethyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N,N-diethyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N,N-diethyl-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7920483
• LogD (pH = 7.4): 2.2640388
• Log P: 4.1360507
• 摩尔折射率: 127.9926 cm^3
• 极化性: 49.77964 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.09
• LOG S: -3.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6