(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 508879
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-13(2)8-19(21-25)20(26)24-10-16-6-7-17(24)11-23(9-16)12-18-14(3)22-27-15(18)4/h8,16-17H,5-7,9-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: QTTRXONINARBIZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-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): -0.7976785
• LogD (pH = 7.4): 0.9329246
• Log P: 1.4784737
• 摩尔折射率: 117.0268 cm^3
• 极化性: 39.269764 Å^3
• 极化表面积: 67.4 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: 0.15
• LOG S: -3.35
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4