(1S,5R)-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 794780
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(noc1CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-2-6-19(7-3-1)22-24-21(28-25-22)16-27-14-18-8-9-20(27)15-26(13-18)12-17-5-4-10-23-11-17/h1-7,10-11,18,20H,8-9,12-16H2/t18-,20+/m0/s1
• InChIKey: ZWPQNFKYHPWVRW-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23259693
• LogD (pH = 7.4): 2.2328436
• Log P: 3.1343665
• 摩尔折射率: 120.2821 cm^3
• 极化性: 42.58358 Å^3
• 极化表面积: 58.29 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: 2.97
• LOG S: -2.17
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5