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

• ChemBase编号: 822561
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)[C@@H]2CN(Cc3n(C4CC4)cnc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1cncn1C1CC1
• InChI: InChI=1S/C20H27N5O2/c1-13-19(14(2)27-22-13)11-24-17-4-3-15(20(24)26)8-23(9-17)10-18-7-21-12-25(18)16-5-6-16/h7,12,15-17H,3-6,8-11H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MINMPIKRMXVJFB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-cyclopropylimidazol-4-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-[(3,5-dimethylisoxazol-4-yl)methyl]-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): -0.9681768
• LogD (pH = 7.4): 0.3584529
• Log P: 0.58303404
• 摩尔折射率: 102.8814 cm^3
• 极化性: 38.83125 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5