1-[7-(cyclobutylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 627021
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: C1(C(=O)N2Cc3cc(S(=O)(=O)NC4CCC4)ccc3CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C18H23N3O4S/c19-16(22)18(7-8-18)17(23)21-9-6-12-4-5-15(10-13(12)11-21)26(24,25)20-14-2-1-3-14/h4-5,10,14,20H,1-3,6-9,11H2,(H2,19,22)
• InChIKey: CEUQZVXNZWMEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclobutylsulfamoyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[7-(cyclobutylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[7-[(cyclobutylamino)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.105101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64181644
• LogD (pH = 7.4): 0.6410681
• Log P: 0.641826
• 摩尔折射率: 96.4879 cm^3
• 极化性: 37.99023 Å^3
• 极化表面积: 109.57 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: 2
• Log P: -0.11
• LOG S: -3.17
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4