N-[2-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 632755
• 分子式: C23H27N3O4S
• 平均质量: 441.54318
• 单一同位素质量: 441.17222736
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)C1(CC1)c1ccccc1)c2)N1CCOCC1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C23H27N3O4S/c27-22(23(9-10-23)20-4-2-1-3-5-20)24-21-7-6-18-8-11-26(17-19(18)16-21)31(28,29)25-12-14-30-15-13-25/h1-7,16H,8-15,17H2,(H,24,27)
• InChIKey: RPEOOKAYQRXDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(4-morpholinylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.577121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1565864
• LogD (pH = 7.4): 2.1565862
• Log P: 2.1565864
• 摩尔折射率: 120.2833 cm^3
• 极化性: 46.7218 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.97
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3