2-(3-methoxypropanoyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 454533
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCOC)CC2)cc1)NC1CCOC1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H24N2O5S/c1-23-8-6-17(20)19-7-4-13-10-16(3-2-14(13)11-19)25(21,22)18-15-5-9-24-12-15/h2-3,10,15,18H,4-9,11-12H2,1H3
• InChIKey: MHEWMMXATXRVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropanoyl)-N-(oxolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(3-methoxypropanoyl)-N-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(3-methoxypropanoyl)-N-(tetrahydrofuran-3-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.111535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.024759626
• LogD (pH = 7.4): -0.025496969
• Log P: -0.024750186
• 摩尔折射率: 93.999 cm^3
• 极化性: 37.059166 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5