(2R,6S)-4-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 338832
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1CC1CC1)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C18H30N4O2/c1-13-10-22(11-14(2)23-13)16-5-7-21(8-6-16)12-18-19-17(20-24-18)9-15-3-4-15/h13-16H,3-12H2,1-2H3/t13-,14+
• InChIKey: QUBPOWJCQJXFHM-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1727973
• LogD (pH = 7.4): 0.7492968
• Log P: 1.8732694
• 摩尔折射率: 94.5057 cm^3
• 极化性: 36.388065 Å^3
• 极化表面积: 54.63 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: 1.44
• LOG S: -1.35
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5