3-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 573068
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cnc2n(c1=O)c(C)ccc2)O
• InChI: InChI=1S/C19H23N3O4/c1-12-4-3-5-16-20-11-13(18(25)22(12)16)17(24)21-8-6-19(7-9-21)14(23)10-15(19)26-2/h3-5,11,14-15,23H,6-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: OBZXHGRKVIRBDX-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5052234
• LogD (pH = 7.4): -0.505223
• Log P: -0.5052229
• 摩尔折射率: 98.1412 cm^3
• 极化性: 36.587143 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2