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

• ChemBase编号: 373262
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3nccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCn1cccn1
• InChI: InChI=1S/C19H25N5O3/c1-13-17(14(2)27-21-13)12-24-16-5-4-15(19(24)26)10-22(11-16)18(25)6-9-23-8-3-7-20-23/h3,7-8,15-16H,4-6,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: HMPXMQMKQVPISN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[3-(1H-pyrazol-1-yl)propanoyl]-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): -0.066046394
• LogD (pH = 7.4): -0.065871045
• Log P: -0.0658688
• 摩尔折射率: 110.7015 cm^3
• 极化性: 37.524094 Å^3
• 极化表面积: 84.47 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: 0.18
• LOG S: -3.37
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5