(2S,4S)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 535675
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C28H35N3O2/c1-5-29-28(32)26-15-24(30-16-22-13-14-27(33-4)20(3)19(22)2)18-31(26)17-23-11-8-10-21-9-6-7-12-25(21)23/h6-14,24,26,30H,5,15-18H2,1-4H3,(H,29,32)/t24-,26-/m0/s1
• InChIKey: DNMHQXPEQIAXLK-AHWVRZQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.693374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0731483
• LogD (pH = 7.4): 2.6610796
• Log P: 4.5450435
• 摩尔折射率: 134.7975 cm^3
• 极化性: 53.64929 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: 5.26
• LOG S: -4.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6