2-cyclopropanecarbonyl-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 336842
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3CC3)CCc2cc1)NCC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1)C1CC1
• InChI: InChI=1S/C18H24N2O4S/c21-18(14-3-4-14)20-8-7-13-5-6-17(10-15(13)12-20)25(22,23)19-11-16-2-1-9-24-16/h5-6,10,14,16,19H,1-4,7-9,11-12H2
• InChIKey: CMDGDSOGRJPFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-cyclopropanecarbonyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclopropylcarbonyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.209508
• LogD (pH = 7.4): 1.2087634
• Log P: 1.2095175
• 摩尔折射率: 94.89 cm^3
• 极化性: 37.44829 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.49
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4