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

• ChemBase编号: 389660
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2c3c(nc(cc3C)C)ncn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H25N5O2/c1-12-8-13(2)22-17-16(12)18(21-11-20-17)23-9-14-4-5-15(10-23)24(19(14)25)6-7-26-3/h8,11,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: LSSHTYCQRJQFAP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-6-(2-methoxyethyl)-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): 1.582272
• LogD (pH = 7.4): 1.5902787
• Log P: 1.5903819
• 摩尔折射率: 101.1794 cm^3
• 极化性: 38.017014 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: 0.38
• LOG S: -2.12
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4