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

• ChemBase编号: 706207
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-12-7-18(22(4)20-12)19(25)24-9-15-5-6-16(24)10-23(8-15)11-17-13(2)21-26-14(17)3/h7,15-16H,5-6,8-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: QFCDVQXXYZXXSU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(2,5-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(1,3-dimethyl-1H-pyrazol-5-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): -1.7495996
• LogD (pH = 7.4): -0.005678353
• Log P: 0.5876253
• 摩尔折射率: 111.9695 cm^3
• 极化性: 37.430763 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.79
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3