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

• ChemBase编号: 404339
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(onc1COC)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O2/c1-24-13-17-20-18(25-21-17)12-23-9-14-5-6-16(23)11-22(8-14)10-15-4-2-3-7-19-15/h2-4,7,14,16H,5-6,8-13H2,1H3/t14-,16+/m0/s1
• InChIKey: YQCRZNFXDJYUHL-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0788223
• LogD (pH = 7.4): 0.7047428
• Log P: 1.2205676
• 摩尔折射率: 95.4266 cm^3
• 极化性: 36.680862 Å^3
• 极化表面积: 67.52 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: 7
• 质子供体: 0
• Log P: 0.3
• LOG S: 0.35
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 6