1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 385154
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)Cn2c(=O)nccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C17H26N4O4/c22-13-15-8-14(9-19-4-6-25-7-5-19)10-21(11-15)16(23)12-20-3-1-2-18-17(20)24/h1-3,14-15,22H,4-13H2/t14-,15-/m1/s1
• InChIKey: DWBPZBDDVOOXRA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 15.3663025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.799386
• LogD (pH = 7.4): -2.2674704
• Log P: -2.0240235
• 摩尔折射率: 93.222 cm^3
• 极化性: 35.663094 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.12
• LOG S: -1.25
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5