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

• ChemBase编号: 465042
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)[C@@H]3CC[C@@H](CC3)O)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N3O4/c1-12-18(13(2)27-21-12)11-23-16-6-3-15(20(23)26)9-22(10-16)19(25)14-4-7-17(24)8-5-14/h14-17,24H,3-11H2,1-2H3/t14-,15-,16+,17+/m0/s1
• InChIKey: LTDXETDUDSDZPO-MWDXBVQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(cis-4-hydroxycyclohexyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32142225
• LogD (pH = 7.4): 0.32146668
• Log P: 0.32146725
• 摩尔折射率: 100.4715 cm^3
• 极化性: 38.376015 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3