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

• ChemBase编号: 346993
• 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)CC(C)C)CCc2cc1
• Canonical SMILES: CC(CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C
• InChI: InChI=1S/C19H25N3O3S2/c1-14(2)10-19(23)22-8-6-15-4-5-17(11-16(15)12-22)27(24,25)21(3)13-18-20-7-9-26-18/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3
• InChIKey: RXLRSXQIIIUHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-methyl-2-(3-methylbutanoyl)-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): 2.1231787
• LogD (pH = 7.4): 2.123362
• Log P: 2.1233642
• 摩尔折射率: 107.0573 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.17
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5