3-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 861934
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O4/c20-9-11-5-6-18(7-14(11)21)15(22)8-19-10-17-13-4-2-1-3-12(13)16(19)23/h1-4,10-11,14,20-21H,5-9H2/t11-,14-/m1/s1
• InChIKey: AOXUICRMNGHSGS-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 14.427719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.189015
• LogD (pH = 7.4): -1.1878903
• Log P: -1.1878759
• 摩尔折射率: 85.3013 cm^3
• 极化性: 31.507286 Å^3
• 极化表面积: 93.44 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: 2
• Log P: -1.04
• LOG S: -1.94
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3