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

• ChemBase编号: 345066
• 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)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)cccc2)NCc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C28H35N3O3/c1-5-29-28(32)25-15-24(30-16-23-12-13-26(33-3)19(2)27(23)34-4)18-31(25)17-20-10-11-21-8-6-7-9-22(21)14-20/h6-14,24-25,30H,5,15-18H2,1-4H3,(H,29,32)/t24-,25+/m1/s1
• InChIKey: VQPATOGRNWWSHP-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8248059
• LogD (pH = 7.4): 2.5862672
• Log P: 3.8739507
• 摩尔折射率: 136.2195 cm^3
• 极化性: 54.36923 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: -4.05
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6