3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 822776
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C24H32N4O4/c29-23(16-28-17-24(30)32-25-28)27(15-22-6-3-11-31-22)14-18-7-9-26(10-8-18)21-12-19-4-1-2-5-20(19)13-21/h1-2,4-5,17-18,21-22H,3,6-16H2
• InChIKey: QRDSTDPJOPSCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)carbamoyl)methyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.719067
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1770121
• LogD (pH = 7.4): -1.1796118
• Log P: -1.1769798
• 摩尔折射率: 152.1678 cm^3
• 极化性: 46.20781 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.25
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 8