4-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 672219
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCOCc3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCCOCc1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c1-26(23,24)20-12-17-9-10-18(14-20)21(13-17)19(22)8-5-11-25-15-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: YGXFQUWOZWTKSZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1R*,5R*)-6-[4-(benzyloxy)butanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6322278
• LogD (pH = 7.4): 0.6322282
• Log P: 0.6322282
• 摩尔折射率: 100.5234 cm^3
• 极化性: 40.042442 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6