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

• ChemBase编号: 658490
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CCCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cnccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-23-11-14-7-8-16(13-23)24(12-14)18(25)6-2-5-17-21-19(22-26-17)15-4-3-9-20-10-15/h3-4,9-10,14,16H,2,5-8,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: DDJFOKXSDLRWQB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: (1S*,5R*)-3-methyl-6-{4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-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): -1.5159781
• LogD (pH = 7.4): 0.26722655
• Log P: 1.4128984
• 摩尔折射率: 109.3504 cm^3
• 极化性: 38.20406 Å^3
• 极化表面积: 75.36 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: 1.94
• LOG S: -3.45
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5