methyl (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-3-phenylpropanoate

• ChemBase编号: 567051
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1(Cc2c(C1)cccc2)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-24(2)22(14-17-11-7-8-12-18(17)15-22)21(26)23-19(20(25)27-3)13-16-9-5-4-6-10-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)/t19-/m0/s1
• InChIKey: HPOBESWYIITTTM-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]formamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}-3-phenylpropanoate
• 别名: methyl N-{[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]carbonyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 12.387034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0210594
• LogD (pH = 7.4): 2.7461877
• Log P: 3.2747912
• 摩尔折射率: 105.1454 cm^3
• 极化性: 41.106297 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.09
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5