N-cyclobutyl-2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 640262
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C/C=C/C)CCc2cc1)NC1CCC1
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H24N2O3S/c1-2-3-7-18(21)20-11-10-14-8-9-17(12-15(14)13-20)24(22,23)19-16-5-4-6-16/h2-3,8-9,12,16,19H,4-7,10-11,13H2,1H3/b3-2+
• InChIKey: QBBRPCGVSOIARN-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-cyclobutyl-2-[(3E)-pent-3-enoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-cyclobutyl-2-[(3E)-pent-3-enoyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.105105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1490073
• LogD (pH = 7.4): 2.1482592
• Log P: 2.149017
• 摩尔折射率: 95.9938 cm^3
• 极化性: 37.208088 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.01
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4