(1S,5R)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 552787
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)COC)Cc1ncccc1
• Canonical SMILES: COCc1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-25-12-17-20-16(21-26-17)11-22-8-13-5-6-15(10-22)23(18(13)24)9-14-4-2-3-7-19-14/h2-4,7,13,15H,5-6,8-12H2,1H3/t13-,15+/m0/s1
• InChIKey: AHNJDETYJPJRSZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41343677
• LogD (pH = 7.4): 0.5932195
• Log P: 0.59600437
• 摩尔折射率: 95.0998 cm^3
• 极化性: 36.404785 Å^3
• 极化表面积: 84.59 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: 0.12
• LOG S: -1.92
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6