N-(cyclopropylmethyl)-N-propyl-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 605862
• 分子式: C21H26N2O3S2
• 平均质量: 418.57274
• 单一同位素质量: 418.1384847
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2c(CN(C(=O)c3cscc3)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)c1cscc1)CC1CC1
• InChI: InChI=1S/C21H26N2O3S2/c1-2-9-23(13-16-3-4-16)28(25,26)20-6-5-18-14-22(10-7-17(18)12-20)21(24)19-8-11-27-15-19/h5-6,8,11-12,15-16H,2-4,7,9-10,13-14H2,1H3
• InChIKey: KBEGDQJVVAOXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-2-(thiophene-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(cyclopropylmethyl)-N-propyl-2-(3-thienylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5293324
• LogD (pH = 7.4): 3.5293324
• Log P: 3.5293324
• 摩尔折射率: 113.1237 cm^3
• 极化性: 43.66361 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -5.27
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6