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

• ChemBase编号: 820157
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)n(nc(c1)CC)C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N5O3/c1-5-15-8-18(23(4)21-15)20(27)24-9-14-6-7-16(10-24)25(19(14)26)11-17-12(2)22-28-13(17)3/h8,14,16H,5-7,9-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: MNAYSFXJNQTARO-GOEBONIOSA-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-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-ethyl-2-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 0.62848854
• LogD (pH = 7.4): 0.6286235
• Log P: 0.6286252
• 摩尔折射率: 116.2696 cm^3
• 极化性: 38.9995 Å^3
• 极化表面积: 84.47 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: -0.63
• LOG S: -2.78
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4