2-{4-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 691078
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C[C@H]2C[C@H](C1)CCC2)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C21H30N2O3/c24-21(23-8-10-25-11-9-23)16-26-20-6-4-17(5-7-20)13-22-14-18-2-1-3-19(12-18)15-22/h4-7,18-19H,1-3,8-16H2
• InChIKey: RMRJJXCDMUIDGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]phenoxy}-1-(morpholin-4-yl)ethanone
• 别名: (1R*)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-3-azabicyclo[3.3.1]nonane

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8747903
• LogD (pH = 7.4): 0.79747444
• Log P: 2.2180183
• 摩尔折射率: 101.7226 cm^3
• 极化性: 39.864155 Å^3
• 极化表面积: 42.01 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: 2.54
• LOG S: -3.98
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5