1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 550472
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CSc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CSc1ccncc1
• InChI: InChI=1S/C19H27N3O2S/c23-19(14-25-18-3-7-20-8-4-18)22-12-15-1-2-17(22)13-21(11-15)16-5-9-24-10-6-16/h3-4,7-8,15-17H,1-2,5-6,9-14H2/t15-,17+/m0/s1
• InChIKey: PGEOLJREOVRSRZ-DOTOQJQBSA-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]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1S*,5R*)-6-[(4-pyridinylthio)acetyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.797676
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6852663
• LogD (pH = 7.4): -0.95256627
• Log P: 0.5692413
• 摩尔折射率: 100.8548 cm^3
• 极化性: 39.499863 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4