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

• ChemBase编号: 707296
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(c(c(cc1)OC)C)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C28H35N3O3/c1-5-29-28(32)25-15-23(30-16-21-13-14-26(33-3)19(2)27(21)34-4)18-31(25)17-22-11-8-10-20-9-6-7-12-24(20)22/h6-14,23,25,30H,5,15-18H2,1-4H3,(H,29,32)/t23-,25-/m0/s1
• InChIKey: IXZJIFFVRXBVNF-ZCYQVOJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6722012
• LogD (pH = 7.4): 2.5575285
• Log P: 3.8739507
• 摩尔折射率: 136.2195 cm^3
• 极化性: 54.369995 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 4.95
• LOG S: -3.65
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6