2-(4-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 733571
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C[C@H]2N(C[C@@H](C1)CC2)C)Cc1ccc(OCC(=O)N2CCC(CC2)C)cc1
• Canonical SMILES: CC1CCN(CC1)C(=O)COc1ccc(cc1)CN1C[C@H]2CC[C@@H](C1)N(C2)C
• InChI: InChI=1S/C23H35N3O2/c1-18-9-11-26(12-10-18)23(27)17-28-22-7-4-19(5-8-22)14-25-15-20-3-6-21(16-25)24(2)13-20/h4-5,7-8,18,20-21H,3,6,9-17H2,1-2H3/t20-,21-/m0/s1
• InChIKey: BHQSDRRQMAQKAI-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: (1R*,5S*)-6-methyl-3-{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6350031
• LogD (pH = 7.4): 0.39819676
• Log P: 2.429955
• 摩尔折射率: 113.3262 cm^3
• 极化性: 44.387394 Å^3
• 极化表面积: 36.02 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: 2.44
• LOG S: -4.09
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5