1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 510636
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O4/c1-13-11-22(12-14(2)26-13)15-3-7-20(8-4-15)17(24)6-10-21-9-5-16(23)19-18(21)25/h5,9,13-15H,3-4,6-8,10-12H2,1-2H3,(H,19,23,25)/t13-,14+
• InChIKey: OEFAAMUYPGCOFP-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-oxopropyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-oxopropyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(3-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-3-oxopropyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.769969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1200871
• LogD (pH = 7.4): -1.3557857
• Log P: -0.747141
• 摩尔折射率: 96.6288 cm^3
• 极化性: 37.361782 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.78
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 4