N-cyclobutyl-2-[2-(diethylamino)acetyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 318274
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CN(CC)CC)CCc2cc1)NC1CCC1
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)CC
• InChI: InChI=1S/C19H29N3O3S/c1-3-21(4-2)14-19(23)22-11-10-15-8-9-18(12-16(15)13-22)26(24,25)20-17-6-5-7-17/h8-9,12,17,20H,3-7,10-11,13-14H2,1-2H3
• InChIKey: AFFWPWHUDQYHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.108968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9842197
• LogD (pH = 7.4): 0.7835961
• Log P: 1.5263798
• 摩尔折射率: 103.9745 cm^3
• 极化性: 40.818962 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6