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

• ChemBase编号: 522549
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-22-12-18-2-5-19(15-22)24(14-18)13-17-3-6-20(7-4-17)27-16-21(25)23-8-10-26-11-9-23/h3-4,6-7,18-19H,2,5,8-16H2,1H3/t18-,19+/m0/s1
• InChIKey: PJBNIGVXLWKEQI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8712285
• LogD (pH = 7.4): -1.1401318
• Log P: 1.0740694
• 摩尔折射率: 105.7101 cm^3
• 极化性: 41.391674 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5