(1S,5R)-6-methyl-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746899
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2c(c(ncn2)Oc2c(nccc2)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C19H23N5O2/c1-12-17(24-9-14-6-7-15(10-24)23(3)19(14)25)21-11-22-18(12)26-16-5-4-8-20-13(16)2/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MDKONEOOLFSAOI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7643952
• LogD (pH = 7.4): 2.0270882
• Log P: 2.0317705
• 摩尔折射率: 99.0392 cm^3
• 极化性: 37.140392 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3