(2S,4S)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-[(2,3-dimethoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 714928
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1Cc2c(C1)cccc2)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H](C[C@H]1C(=O)NC(C)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H35N3O3/c1-17(2)27-26(30)23-14-22(28-21-12-18-8-5-6-9-19(18)13-21)16-29(23)15-20-10-7-11-24(31-3)25(20)32-4/h5-11,17,21-23,28H,12-16H2,1-4H3,(H,27,30)/t22-,23-/m0/s1
• InChIKey: YXTKTFDNRZSMEM-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-[(2,3-dimethoxyphenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(2,3-dihydro-1H-inden-2-ylamino)-1-[(2,3-dimethoxyphenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(2,3-dihydro-1H-inden-2-ylamino)-1-(2,3-dimethoxybenzyl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.04493606
• LogD (pH = 7.4): 0.9616748
• Log P: 3.1759443
• 摩尔折射率: 126.8817 cm^3
• 极化性: 49.706726 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.325247

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.35
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5