2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 843221
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)cccc2C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cc(=O)n2c(n1)cccc2C
• InChI: InChI=1S/C21H29N3O3/c1-15-13-23(9-8-21(15,26)17-6-10-27-11-7-17)14-18-12-20(25)24-16(2)4-3-5-19(24)22-18/h3-5,12,15,17,26H,6-11,13-14H2,1-2H3/t15-,21+/m1/s1
• InChIKey: PGXOXVPLSDZZMB-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]methyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.27305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5710495
• LogD (pH = 7.4): 0.16888547
• Log P: 0.746987
• 摩尔折射率: 109.1616 cm^3
• 极化性: 40.545013 Å^3
• 极化表面积: 65.37 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: 1.56
• LOG S: -3.24
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3