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

• ChemBase编号: 325589
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H32N4O2/c1-6-25-14(2)9-20(16(25)4)22(27)26-11-18-7-8-19(26)12-24(10-18)13-21-15(3)23-28-17(21)5/h9,18-19H,6-8,10-13H2,1-5H3/t18-,19+/m0/s1
• InChIKey: LWQHHJABKFDCSA-RBUKOAKNSA-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-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31451762
• LogD (pH = 7.4): 1.4513184
• Log P: 2.1678848
• 摩尔折射率: 113.3006 cm^3
• 极化性: 41.90779 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4