5-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 735399
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H17N3O4/c1-2-9-7-19-4-3-15(9)10(16)5-8-6-13-12(18)14-11(8)17/h6,9H,2-5,7H2,1H3,(H2,13,14,17,18)/t9-/m0/s1
• InChIKey: HCEHRJBSKHTVBG-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(3S)-3-ethylmorpholin-4-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.974436
• LogD (pH = 7.4): -0.97668827
• Log P: -0.97440714
• 摩尔折射率: 66.2257 cm^3
• 极化性: 25.579098 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.75
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 3