2-methoxyethyl (3S)-3-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 860277
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)19-16(21)15-11-13-7-5-6-8-14(13)12-20(15)17(22)24-10-9-23-4/h5-8,15H,9-12H2,1-4H3,(H,19,21)/t15-/m0/s1
• InChIKey: OJMPZOZPSNPCCA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl (3S)-3-(tert-butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: 2-methoxyethyl (3S)-3-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: 2-methoxyethyl (3S)-3-[(tert-butylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.254991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9143738
• LogD (pH = 7.4): 1.9143738
• Log P: 1.9143738
• 摩尔折射率: 91.203 cm^3
• 极化性: 35.512135 Å^3
• 极化表面积: 67.87 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: 1.5
• LOG S: -2.92
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6