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

• ChemBase编号: 517965
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cc3sc(nc3C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O2S/c1-12-18(14(3)26-22-12)11-23-8-16-5-6-17(10-23)24(9-16)20(25)7-19-13(2)21-15(4)27-19/h16-17H,5-11H2,1-4H3/t16-,17+/m0/s1
• InChIKey: DNBAKVAZNVDLKG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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): -1.3499502
• LogD (pH = 7.4): 0.41756117
• Log P: 1.1342264
• 摩尔折射率: 106.6732 cm^3
• 极化性: 40.447468 Å^3
• 极化表面积: 62.47 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: 1.75
• LOG S: -3.53
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4