3-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 549511
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H28N4O4/c1-14-8-23(9-15(2)29-14)10-16-11-24(12-17(16)13-26)20(27)18-7-22-19-5-3-4-6-25(19)21(18)28/h3-7,14-17,26H,8-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: CKRGLOLGAQZVJH-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8470447
• LogD (pH = 7.4): -1.1151568
• Log P: -0.56538564
• 摩尔折射率: 110.4019 cm^3
• 极化性: 41.784916 Å^3
• 极化表面积: 85.68 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: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.45
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4