N-methyl-N-(propan-2-yl)-2-[2-(pyridin-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 402967
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N(C(C)C)C)c1cc2CN(C(=O)Cc3ncccc3)CCc2cc1
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)Cc1ccccn1)C)C
• InChI: InChI=1S/C20H25N3O3S/c1-15(2)22(3)27(25,26)19-8-7-16-9-11-23(14-17(16)12-19)20(24)13-18-6-4-5-10-21-18/h4-8,10,12,15H,9,11,13-14H2,1-3H3
• InChIKey: FPDXLYNGMLOOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(propan-2-yl)-2-[2-(pyridin-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[2-(pyridin-2-yl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-isopropyl-N-methyl-2-(pyridin-2-ylacetyl)-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): 1.9834739
• LogD (pH = 7.4): 2.0103545
• Log P: 2.010709
• 摩尔折射率: 105.4932 cm^3
• 极化性: 41.346424 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: 1.86
• LOG S: -2.31
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4