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

• ChemBase编号: 670297
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H33N3O2/c1-16-17(2)24(30-4)10-9-20(16)14-27-21-13-23(25(29)26-3)28(15-21)22-11-18-7-5-6-8-19(18)12-22/h5-10,21-23,27H,11-15H2,1-4H3,(H,26,29)/t21-,23+/m1/s1
• InChIKey: CNQQZTNXWDDJPP-GGAORHGYSA-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-methylpyrrolidine-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-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.714271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10137481
• LogD (pH = 7.4): 1.7018659
• Log P: 3.5870755
• 摩尔折射率: 121.3335 cm^3
• 极化性: 47.043068 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -3.58
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5