1-{6-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 504931
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: C1(C(=O)N2Cc3c(cc(S(=O)(=O)Nc4cnccc4)cc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C19H20N4O4S/c20-17(24)19(6-7-19)18(25)23-9-5-13-10-16(4-3-14(13)12-23)28(26,27)22-15-2-1-8-21-11-15/h1-4,8,10-11,22H,5-7,9,12H2,(H2,20,24)
• InChIKey: GHXOUVWOWKMRFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(pyridin-3-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{6-[(pyridin-3-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-{[6-[(pyridin-3-ylamino)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.1686697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16120572
• LogD (pH = 7.4): -0.18310232
• Log P: 0.17197879
• 摩尔折射率: 102.2964 cm^3
• 极化性: 40.03965 Å^3
• 极化表面积: 122.46 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.45
• 极化表面积: 122.46 Å^2
• 可自由旋转的化学键: 4