(1R,5S)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 748756
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2[C@H]3CC[C@@H]2CNC3)cc1
• Canonical SMILES: N1C[C@@H]2CC[C@H](C1)N2c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-2-5-16(6-3-1)7-4-8-20-25-22(28-26-20)17-9-12-21(24-13-17)27-18-10-11-19(27)15-23-14-18/h1-3,5-6,9,12-13,18-19,23H,4,7-8,10-11,14-15H2/t18-,19+
• InChIKey: ULHWATPWUCBYGP-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4212339
• LogD (pH = 7.4): 2.9897435
• Log P: 4.5144677
• 摩尔折射率: 120.546 cm^3
• 极化性: 42.04102 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.09
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6