2-[2-(dimethylamino)acetyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 540017
• 分子式: C18H24N4O3S2
• 平均质量: 408.53816
• 单一同位素质量: 408.12898265
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CN(C)C)CCc2cc1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C18H24N4O3S2/c1-20(2)13-18(23)22-8-6-14-4-5-16(10-15(14)11-22)27(24,25)21(3)12-17-19-7-9-26-17/h4-5,7,9-10H,6,8,11-13H2,1-3H3
• InChIKey: PUPCFTKMVRKUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)acetyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[2-(dimethylamino)acetyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(N,N-dimethylglycyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4073535
• LogD (pH = 7.4): 0.22955014
• Log P: 0.5827392
• 摩尔折射率: 106.7098 cm^3
• 极化性: 41.592278 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.01
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5