3-(2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 671919
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CC(C)(C)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C18H30N4O3/c1-18(2,3)13-20-7-4-15(10-20)14-5-8-21(9-6-14)16(23)11-22-12-17(24)25-19-22/h12,14-15H,4-11,13H2,1-3H3
• InChIKey: SMMBZOWSSSTGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7522316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8280016
• LogD (pH = 7.4): -1.8282188
• Log P: -1.827999
• 摩尔折射率: 127.126 cm^3
• 极化性: 36.810417 Å^3
• 极化表面积: 76.52 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: 1.58
• LOG S: -3.11
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 6