2-(2-amino-2-methylpropanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 459708
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C(N)(C)C)CCc2cc1)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H25N3O4S/c1-13-4-6-16(26-13)11-21-27(24,25)17-7-5-14-8-9-22(12-15(14)10-17)18(23)19(2,3)20/h4-7,10,21H,8-9,11-12,20H2,1-3H3
• InChIKey: VYINDLFDRNUOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-2-methylpropanoyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-amino-2-methylpropanoyl)-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2-methylalanyl)-N-[(5-methyl-2-furyl)methyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.109205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.706699
• LogD (pH = 7.4): -0.1787531
• Log P: 0.88951206
• 摩尔折射率: 103.9562 cm^3
• 极化性: 40.58454 Å^3
• 极化表面积: 105.64 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: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.57
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 4