6-[(oxolan-2-ylmethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 604681
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NC(C)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1)C
• InChI: InChI=1S/C18H27N3O4S/c1-13(2)20-18(22)21-8-7-14-10-17(6-5-15(14)12-21)26(23,24)19-11-16-4-3-9-25-16/h5-6,10,13,16,19H,3-4,7-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: GZRXCGCXZWPELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(oxolan-2-ylmethyl)sulfamoyl]-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-isopropyl-6-[(oxolan-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-isopropyl-6-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.121193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0932256
• LogD (pH = 7.4): 1.0925044
• Log P: 1.0932348
• 摩尔折射率: 100.2316 cm^3
• 极化性: 39.317505 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.11
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4