9-hydroxy-2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 860114
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@@H](N3CCOCC3)CC1)CCCO)c(ccc2)O
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C21H30N4O4/c26-10-2-3-16-14-23(7-5-18(16)24-8-11-29-12-9-24)15-17-13-20(28)25-6-1-4-19(27)21(25)22-17/h1,4,6,13,16,18,26-27H,2-3,5,7-12,14-15H2/t16-,18+/m1/s1
• InChIKey: HUPGWIULJCDSQC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-{[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.736817
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.769549
• LogD (pH = 7.4): -1.3184975
• Log P: -0.33883715
• 摩尔折射率: 114.0588 cm^3
• 极化性: 42.709343 Å^3
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.56
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6