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

• ChemBase编号: 577092
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O4/c1-11-15(12(2)28-22-11)10-24-14-6-5-13(18(24)25)8-23(9-14)19-20-16(26-3)7-17(21-19)27-4/h7,13-14H,5-6,8-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: QPLKIBHXQFBTPC-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8624434
• LogD (pH = 7.4): 1.8874294
• Log P: 1.8877577
• 摩尔折射率: 103.9908 cm^3
• 极化性: 38.40739 Å^3
• 极化表面积: 93.82 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: 2.79
• LOG S: -4.41
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 5