2-(2,2-dimethylpropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 842240
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H25N3O3S2/c1-19(2,3)18(23)22-9-7-14-5-6-16(11-15(14)12-22)27(24,25)21(4)13-17-20-8-10-26-17/h5-6,8,10-11H,7,9,12-13H2,1-4H3
• InChIKey: PMNYLYWPBAZQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4905913
• LogD (pH = 7.4): 2.4907749
• Log P: 2.490777
• 摩尔折射率: 106.9832 cm^3
• 极化性: 41.896492 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 3.33
• LOG S: -5.01
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4