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

• ChemBase编号: 748765
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=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)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H24N4O4/c1-10-8-20(9-11(2)24-10)12-3-5-19(6-4-12)15(22)13-7-14(21)18-16(23)17-13/h7,10-12H,3-6,8-9H2,1-2H3,(H2,17,18,21,23)/t10-,11+
• InChIKey: WNOGMQYPTFEFBT-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.88456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.460911
• LogD (pH = 7.4): -1.7079812
• Log P: -1.3392688
• 摩尔折射率: 88.2534 cm^3
• 极化性: 33.70127 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.38
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 2