N-tert-butyl-6-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 367700
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)NC(C)(C)C)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)NC(C)(C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-19(2,3)21-18(23)22-9-8-14-11-17(7-6-15(14)13-22)27(24,25)20-12-16-5-4-10-26-16/h4-7,10-11,20H,8-9,12-13H2,1-3H3,(H,21,23)
• InChIKey: IRTQNONZESTTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-6-[(thiophen-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: N-tert-butyl-6-[(thiophen-2-ylmethyl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: N-(tert-butyl)-6-{[(2-thienylmethyl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.112235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5925674
• LogD (pH = 7.4): 2.5918314
• Log P: 2.592577
• 摩尔折射率: 108.1176 cm^3
• 极化性: 42.06109 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.83
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4