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

• ChemBase编号: 340422
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(C(=O)N[C@H](C(=O)OC)c2ccccc2)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)C1(Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C21H24N2O3/c1-23(2)21(13-16-11-7-8-12-17(16)14-21)20(25)22-18(19(24)26-3)15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)/t18-/m0/s1
• InChIKey: BHUKLEKYSYDIDZ-SFHVURJKSA-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}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[2-(dimethylamino)-1,3-dihydroinden-2-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[2-(dimethylamino)-2,3-dihydro-1H-inden-2-yl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 12.093711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.73276997
• LogD (pH = 7.4): 2.4577975
• Log P: 2.98613
• 摩尔折射率: 100.3904 cm^3
• 极化性: 39.25964 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.93
• LOG S: -3.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4