methyl 6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 842033
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)OC)CC2)cc1)NC1CCOC1
• Canonical SMILES: COC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1CCOC1
• InChI: InChI=1S/C15H20N2O5S/c1-21-15(18)17-6-4-11-8-14(3-2-12(11)9-17)23(19,20)16-13-5-7-22-10-13/h2-3,8,13,16H,4-7,9-10H2,1H3
• InChIKey: GRZNMBHNHJEXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(oxolan-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: methyl 6-[(oxolan-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: methyl 6-[(tetrahydrofuran-3-ylamino)sulfonyl]-3,4-dihydroisoquinoline-2(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 10.111506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53164035
• LogD (pH = 7.4): 0.5309029
• Log P: 0.53164977
• 摩尔折射率: 84.4698 cm^3
• 极化性: 33.40141 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.2
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3