1-{7-[(oxolan-2-ylmethyl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 507404
• 分子式: C19H25N3O5S
• 平均质量: 407.4839
• 单一同位素质量: 407.15149192
• SMILES: C1(C(=O)N2Cc3cc(S(=O)(=O)NCC4OCCC4)ccc3CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C19H25N3O5S/c20-17(23)19(6-7-19)18(24)22-8-5-13-3-4-16(10-14(13)12-22)28(25,26)21-11-15-2-1-9-27-15/h3-4,10,15,21H,1-2,5-9,11-12H2,(H2,20,23)
• InChIKey: RTEOQHXGSFQJCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1502723
• LogD (pH = 7.4): 0.14952764
• Log P: 0.1502818
• 摩尔折射率: 102.9304 cm^3
• 极化性: 40.552013 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.59
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 5