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

• ChemBase编号: 582006
• 分子式: C13H19N3O4
• 平均质量: 281.30766
• 单一同位素质量: 281.1375561
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O4/c1-2-10-9-20-8-7-16(10)12(18)4-6-15-5-3-11(17)14-13(15)19/h3,5,10H,2,4,6-9H2,1H3,(H,14,17,19)/t10-/m0/s1
• InChIKey: YXIHNWTVLHHWFL-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55563605
• LogD (pH = 7.4): -0.5574737
• Log P: -0.5556124
• 摩尔折射率: 71.2829 cm^3
• 极化性: 27.402323 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.21
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4