1-{1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}piperidine

• ChemBase编号: 614103
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1c(onc1C1CC1)[C@H]1N(CC(N2CCCCC2)(C)C)CCC1
• Canonical SMILES: CC(N1CCCCC1)(CN1CCC[C@H]1c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H30N4O/c1-18(2,22-11-4-3-5-12-22)13-21-10-6-7-15(21)17-19-16(20-23-17)14-8-9-14/h14-15H,3-13H2,1-2H3/t15-/m0/s1
• InChIKey: PUPWMPBKELVMST-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}piperidine
• IUPAC传统名: 1-{1-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-methylpropan-2-yl}piperidine
• 别名: 1-{2-[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1,1-dimethylethyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4952287
• LogD (pH = 7.4): 1.0463548
• Log P: 3.0306008
• 摩尔折射率: 93.0718 cm^3
• 极化性: 35.68556 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.34
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5