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

• ChemBase编号: 748500
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCC(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-24(22,23)20-13-15-9-10-17(14-20)19(12-15)11-5-8-18(21)16-6-3-2-4-7-16/h2-4,6-7,15,17H,5,8-14H2,1H3/t15-,17-/m1/s1
• InChIKey: ABLTUWYJKNAIFU-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-phenylbutan-1-one
• IUPAC传统名: 4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-phenylbutan-1-one
• 别名: 4-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-phenyl-1-butanone

理论计算性质

JChem

• Acid pKa: 16.341726
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9318448
• LogD (pH = 7.4): 0.7168475
• Log P: 1.0872047
• 摩尔折射率: 95.0879 cm^3
• 极化性: 37.862335 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5