3-(2-oxo-2-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 831679
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C21H26N4O4/c26-19(24-12-9-17-3-1-2-4-18(17)13-24)6-5-16-7-10-23(11-8-16)20(27)14-25-15-21(28)29-22-25/h1-4,15-16H,5-14H2
• InChIKey: IURSRTLMWQFMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.756742
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8833194
• LogD (pH = 7.4): -2.8833203
• Log P: -2.927141
• 摩尔折射率: 138.3924 cm^3
• 极化性: 40.57925 Å^3
• 极化表面积: 93.59 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.57
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 6