9-hydroxy-3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 657561
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H23N3O5/c1-17(2)10-20(8-6-18(17,25)11-26-3)15(23)12-9-19-14-13(22)5-4-7-21(14)16(12)24/h4-5,7,9,22,25H,6,8,10-11H2,1-3H3/t18-/m1/s1
• InChIKey: ADXRMKCTHYHFLC-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.384006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31463468
• LogD (pH = 7.4): -0.31905887
• Log P: -0.31457752
• 摩尔折射率: 96.0031 cm^3
• 极化性: 36.12964 Å^3
• 极化表面积: 102.67 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: 6
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.84
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3