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

• ChemBase编号: 474665
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(CC(=O)N3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H30N4O3/c1-14-18(15(2)26-20-14)12-21-9-16-3-4-17(11-21)23(10-16)13-19(24)22-5-7-25-8-6-22/h16-17H,3-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WPQFULYUSLIEKG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.955208
• LogD (pH = 7.4): -1.1847205
• Log P: -0.07278242
• 摩尔折射率: 100.4301 cm^3
• 极化性: 38.40923 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.39
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4