4-[7-(oxolane-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 447509
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C20H21N3O4/c24-19(18-2-1-11-27-18)21-17-4-3-14-5-8-22(13-16(14)12-17)20(25)15-6-9-23(26)10-7-15/h3-4,6-7,9-10,12,18H,1-2,5,8,11,13H2,(H,21,24)
• InChIKey: IHLAMZQZHDKWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(oxolane-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(oxolane-2-amido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• 别名: N-[2-(1-oxidoisonicotinoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23910896
• LogD (pH = 7.4): 0.2391114
• Log P: 0.23911309
• 摩尔折射率: 102.6101 cm^3
• 极化性: 37.51475 Å^3
• 极化表面积: 85.58 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -4.45
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 3