3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 837178
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H24N4O3/c25-17-2-1-7-24-18(17)21-8-16(20(24)27)19(26)23-11-14-5-6-15(12-23)22(10-14)9-13-3-4-13/h1-2,7-8,13-15,25H,3-6,9-12H2/t14-,15-/m1/s1
• InChIKey: MVGDAERCNVDIEX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 8.8705225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5833478
• LogD (pH = 7.4): -1.1188035
• Log P: 0.07160761
• 摩尔折射率: 102.3999 cm^3
• 极化性: 38.51266 Å^3
• 极化表面积: 76.45 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: 1
• Log P: 0.66
• LOG S: -2.45
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3