N-[3-(1H-imidazol-1-yl)propyl]-2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 613432
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)C3(CC3)C)CCc2cc1)NCCCn1cncc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCCn1cncc1
• InChI: InChI=1S/C20H26N4O3S/c1-20(6-7-20)19(25)24-11-5-16-3-4-18(13-17(16)14-24)28(26,27)22-8-2-10-23-12-9-21-15-23/h3-4,9,12-13,15,22H,2,5-8,10-11,14H2,1H3
• InChIKey: KZBKVESNRMXBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(1-methylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(1-methylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-[(1-methylcyclopropyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.31

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.115426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7809841
• LogD (pH = 7.4): 1.2444241
• Log P: 1.3138294
• 摩尔折射率: 107.9422 cm^3
• 极化性: 42.034725 Å^3
• 极化表面积: 84.3 Å^2