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

• ChemBase编号: 674743
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C20H31N3O3/c1-14-19(15(2)26-21-14)5-6-20(24)23-12-16-3-4-18(23)13-22(11-16)17-7-9-25-10-8-17/h16-18H,3-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: PQWBTACYIJDGKH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6178656
• LogD (pH = 7.4): -1.3404957
• Log P: 0.769841
• 摩尔折射率: 101.1124 cm^3
• 极化性: 38.717834 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.64
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4