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

• ChemBase编号: 325212
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-13-19-20-17(23-13)12-22-9-14-5-6-16(22)11-21(8-14)10-15-4-2-3-7-18-15/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m0/s1
• InChIKey: UYFSQAMVMYJXLK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-pyridinylmethyl)-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): -2.2761793
• LogD (pH = 7.4): -0.4548236
• Log P: 0.0977918
• 摩尔折射率: 89.099 cm^3
• 极化性: 34.061897 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: 0.43
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4