3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 646745
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C16H19N3O4/c1-10-3-2-4-14-17-7-12(16(23)19(10)14)15(22)18-6-5-11(9-20)13(21)8-18/h2-4,7,11,13,20-21H,5-6,8-9H2,1H3/t11-,13+/m1/s1
• InChIKey: IRDOORWQGCVYTD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.434398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2868954
• LogD (pH = 7.4): -1.286895
• Log P: -1.2868949
• 摩尔折射率: 86.2431 cm^3
• 极化性: 31.737621 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.55
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 2