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

• ChemBase编号: 828317
• 分子式: C18H21N3O3S2
• 平均质量: 391.50764
• 单一同位素质量: 391.10243355
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)C3CC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)C1CC1
• InChI: InChI=1S/C18H21N3O3S2/c1-20(12-17-19-7-9-25-17)26(23,24)16-5-4-13-6-8-21(11-15(13)10-16)18(22)14-2-3-14/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3
• InChIKey: DMYYCNKKONMZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-cyclopropanecarbonyl-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclopropylcarbonyl)-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): 1.4708513
• LogD (pH = 7.4): 1.4710345
• Log P: 1.4710369
• 摩尔折射率: 100.68 cm^3
• 极化性: 39.346264 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: 2.47
• LOG S: -4.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4