(1S,5R)-6-(2-methoxyethyl)-3-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 491686
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c2c(nc(n1)C)nccc2
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H23N5O2/c1-12-20-16-15(4-3-7-19-16)17(21-12)22-10-13-5-6-14(11-22)23(18(13)24)8-9-25-2/h3-4,7,13-14H,5-6,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YSUCCWUVAXJGLD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5765042
• LogD (pH = 7.4): 1.5765508
• Log P: 1.5765514
• 摩尔折射率: 96.1711 cm^3
• 极化性: 36.256073 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.16
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4