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

• ChemBase编号: 494134
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(ncc3)CC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-4-17-9-15(7-8-22-17)20(26)24-10-16-5-6-18(11-24)25(21(16)27)12-19-13(2)23-28-14(19)3/h7-9,16,18H,4-6,10-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: XOBUGZRLGRLJSW-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-ethylpyridine-4-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-(2-ethylpyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(2-ethylisonicotinoyl)-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): 1.0530199
• LogD (pH = 7.4): 1.0629632
• Log P: 1.0630916
• 摩尔折射率: 105.3318 cm^3
• 极化性: 39.493362 Å^3
• 极化表面积: 79.54 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: 0.36
• LOG S: -2.3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4