2-(3-hydroxypropanoyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 744049
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CCO)CCc2cc1)NCC1OCCC1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O5S/c20-8-6-17(21)19-7-5-13-3-4-16(10-14(13)12-19)25(22,23)18-11-15-2-1-9-24-15/h3-4,10,15,18,20H,1-2,5-9,11-12H2
• InChIKey: IOGOQMRPHVQTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropanoyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(3-hydroxypropanoyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(3-hydroxypropanoyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15052354
• LogD (pH = 7.4): -0.1512682
• Log P: -0.15051402
• 摩尔折射率: 93.8924 cm^3
• 极化性: 36.989666 Å^3
• 极化表面积: 95.94 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: 2
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5