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

• ChemBase编号: 356696
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)C)N)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N6O2/c1-10-6-16(21-18(19)20-10)23-7-13-4-5-14(8-23)24(17(13)25)9-15-11(2)22-26-12(15)3/h6,13-14H,4-5,7-9H2,1-3H3,(H2,19,20,21)/t13-,14+/m0/s1
• InChIKey: XMJUPPWURDWZBM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-6-methylpyrimidin-4-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-(2-amino-6-methylpyrimidin-4-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-methyl-4-pyrimidinyl)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.019346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9274107
• LogD (pH = 7.4): 0.2188812
• Log P: 0.91108686
• 摩尔折射率: 100.0428 cm^3
• 极化性: 36.219917 Å^3
• 极化表面积: 101.38 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: 0.64
• LOG S: -2.35
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3