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

• ChemBase编号: 639218
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3nc(no3)c3cnccc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N5O3/c1-22-14-5-4-13(18(22)25)10-23(11-14)16(24)7-6-15-20-17(21-26-15)12-3-2-8-19-9-12/h2-3,8-9,13-14H,4-7,10-11H2,1H3/t13-,14+/m0/s1
• InChIKey: OOBFDMUBYQCYHA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-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): 0.3623095
• LogD (pH = 7.4): 0.36802253
• Log P: 0.36809596
• 摩尔折射率: 104.4226 cm^3
• 极化性: 36.088047 Å^3
• 极化表面积: 92.43 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: 0.74
• LOG S: -2.42
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4