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

• ChemBase编号: 424412
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-23-15-6-5-14(19(23)26)11-24(12-15)17(25)4-2-3-16-21-18(22-27-16)13-7-9-20-10-8-13/h7-10,14-15H,2-6,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RPGQJNXDCXDDJA-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78777844
• LogD (pH = 7.4): 0.7883282
• Log P: 0.78833514
• 摩尔折射率: 109.0236 cm^3
• 极化性: 37.919838 Å^3
• 极化表面积: 92.43 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: 0.77
• LOG S: -2.55
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5