N-{2-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 424731
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)n(ccc1)C(C)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)25-10-3-5-19(25)22(27)24-11-9-16-7-8-18(13-17(16)14-24)23-21(26)20-6-4-12-28-20/h3,5,7-8,10,13,15,20H,4,6,9,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: XUAONCUKEPJWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-[2-(1-isopropylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.801266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7138867
• LogD (pH = 7.4): 2.713885
• Log P: 2.7138867
• 摩尔折射率: 110.1551 cm^3
• 极化性: 41.073 Å^3
• 极化表面积: 63.57 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: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4