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

• ChemBase编号: 338220
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cn(nc1)CC)Cc1c(onc1C)C
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O2/c1-4-23-9-15(7-20-23)8-22-10-16-5-6-17(11-22)24(19(16)25)12-18-13(2)21-26-14(18)3/h7,9,16-17H,4-6,8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SRHUSVQPBMNAJI-DLBZAZTESA-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-ethyl-1H-pyrazol-4-yl)methyl]-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-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(1-ethyl-1H-pyrazol-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): -0.9146194
• LogD (pH = 7.4): 0.6262237
• Log P: 0.87693036
• 摩尔折射率: 111.5932 cm^3
• 极化性: 37.709538 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: 0.53
• LOG S: -2.26
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5