(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 787560
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C27H37N3O3/c1-18-19(2)26(33-4)10-9-22(18)16-29-23-15-25(27(31)28-11-12-32-3)30(17-23)24-13-20-7-5-6-8-21(20)14-24/h5-10,23-25,29H,11-17H2,1-4H3,(H,28,31)/t23-,25+/m1/s1
• InChIKey: OUCCLNOMTPLKQK-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4759445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13946293
• LogD (pH = 7.4): 1.6618037
• Log P: 3.5401
• 摩尔折射率: 132.377 cm^3
• 极化性: 51.410175 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: 4.0
• LOG S: -3.96
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7