2-cyclopropanecarbonyl-N-(cyclopropylmethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 793772
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2CN(C(=O)C3CC3)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C1CC1)CC1CC1
• InChI: InChI=1S/C20H28N2O3S/c1-2-10-22(13-15-3-4-15)26(24,25)19-8-7-16-9-11-21(14-18(16)12-19)20(23)17-5-6-17/h7-8,12,15,17H,2-6,9-11,13-14H2,1H3
• InChIKey: WXYHTOKPOYCYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6745121
• LogD (pH = 7.4): 2.6745121
• Log P: 2.6745121
• 摩尔折射率: 102.7466 cm^3
• 极化性: 40.404865 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6