1,3-dimethyl-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 317011
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C)N1CCOCC1
• InChI: InChI=1S/C16H22N4O5/c1-17-12(10-13(21)18(2)16(17)24)15(23)20-5-3-4-11(20)14(22)19-6-8-25-9-7-19/h10-11H,3-9H2,1-2H3/t11-/m0/s1
• InChIKey: HLTCKRABFZAKIN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[(2S)-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.972206
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6222569
• LogD (pH = 7.4): -1.6222568
• Log P: -1.6222568
• 摩尔折射率: 88.7446 cm^3
• 极化性: 33.468872 Å^3
• 极化表面积: 90.47 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: 0
• Log P: -0.86
• LOG S: -2.33
• 极化表面积: 93.85 Å^2
• 可自由旋转的化学键: 2