(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 477814
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nn(cc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O3/c1-11-15(12(2)26-20-11)10-23-14-5-4-13(17(23)24)8-22(9-14)18(25)16-6-7-21(3)19-16/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: MGTHEURVBYSTBL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2625244
• LogD (pH = 7.4): 0.26256782
• Log P: 0.26256838
• 摩尔折射率: 106.8017 cm^3
• 极化性: 35.420097 Å^3
• 极化表面积: 84.47 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: -1.62
• LOG S: -1.73
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3