N-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide

• ChemBase编号: 448080
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)NCC1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H25N3O2S/c1-2-18-9-7-14(12-18)11-17-22(20,21)19-10-8-15-5-3-4-6-16(15)13-19/h3-6,14,17H,2,7-13H2,1H3
• InChIKey: GKCPRCWBMJZPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-sulfonamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
• 别名: N-[(1-ethylpyrrolidin-3-yl)methyl]-3,4-dihydroisoquinoline-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.787282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0240347
• LogD (pH = 7.4): -0.28096664
• Log P: 0.8852888
• 摩尔折射率: 89.7718 cm^3
• 极化性: 35.642178 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3