N,N-dimethyl-1-{[2-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine

• ChemBase编号: 792326
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: S(=O)(=O)(N1CC(CC1)N(C)C)c1cc2CN(C(=O)c3ncn[nH]3)CCc2cc1
• Canonical SMILES: CN(C1CCN(C1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C18H24N6O3S/c1-22(2)15-6-8-24(11-15)28(26,27)16-4-3-13-5-7-23(10-14(13)9-16)18(25)17-19-12-20-21-17/h3-4,9,12,15H,5-8,10-11H2,1-2H3,(H,19,20,21)
• InChIKey: YKCSHAZFXVTEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[2-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[2-(2H-1,2,4-triazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-ylsulfonyl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[2-(1H-1,2,4-triazol-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 6.151726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2089434
• LogD (pH = 7.4): -1.5258524
• Log P: -1.5500011
• 摩尔折射率: 107.7277 cm^3
• 极化性: 40.674545 Å^3
• 极化表面积: 102.5 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.13
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3