2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 756758
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O4/c1-13-18(14(2)27-21-13)11-22-7-15-4-5-16(9-22)23(8-15)10-17-6-19(24)20(25-3)12-26-17/h6,12,15-16H,4-5,7-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: KPAQHEPHJHWSDH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-({(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4057677
• LogD (pH = 7.4): 0.36994338
• Log P: 1.1582476
• 摩尔折射率: 105.411 cm^3
• 极化性: 39.321823 Å^3
• 极化表面积: 68.04 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: 7
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.71
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5