4-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 363461
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(c(c1)C#N)C)Cc1c(onc1C)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N5O2/c1-13-19(14(2)27-22-13)12-25-17-5-4-16(20(25)26)10-24(11-17)9-15-6-18(7-21)23(3)8-15/h6,8,16-17H,4-5,9-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: CMFXAADCBDEJJX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-({(1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.775184
• LogD (pH = 7.4): 0.842973
• Log P: 1.1719198
• 摩尔折射率: 103.1958 cm^3
• 极化性: 38.59994 Å^3
• 极化表面积: 78.3 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: 0.6
• LOG S: -2.66
• 极化表面积: 78.3 Å^2
• 可自由旋转的化学键: 4