1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 471528
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)CCn2ncnc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCn1cncn1
• InChI: InChI=1S/C17H27N5O2/c23-17(3-6-21-13-18-12-19-21)22-10-14-1-2-16(22)11-20(9-14)15-4-7-24-8-5-15/h12-16H,1-11H2/t14-,16+/m0/s1
• InChIKey: PGWWQDVUGFRDNC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -3.9395118
• LogD (pH = 7.4): -2.661955
• Log P: -0.5516164
• 摩尔折射率: 102.8821 cm^3
• 极化性: 35.146603 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4