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

• ChemBase编号: 692724
• 分子式: C19H23N3O3S2
• 平均质量: 405.53422
• 单一同位素质量: 405.11808361
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CC3CC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C)CC1CC1
• InChI: InChI=1S/C19H23N3O3S2/c1-21(13-18-20-7-9-26-18)27(24,25)17-5-4-15-6-8-22(12-16(15)11-17)19(23)10-14-2-3-14/h4-5,7,9,11,14H,2-3,6,8,10,12-13H2,1H3
• InChIKey: GYCICSNSSYJBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylacetyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-cyclopropylacetyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclopropylacetyl)-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): 1.6594528
• LogD (pH = 7.4): 1.659636
• Log P: 1.6596384
• 摩尔折射率: 105.2551 cm^3
• 极化性: 41.178757 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: 3.0
• LOG S: -4.72
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5