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

• ChemBase编号: 557391
• 分子式: C19H30N4O5
• 平均质量: 394.4653
• 单一同位素质量: 394.22162008
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C19H30N4O5/c1-12-6-22(7-13(2)28-12)8-14-9-23(10-15(14)11-24)18(26)16-5-17(25)21(4)19(27)20(16)3/h5,12-15,24H,6-11H2,1-4H3/t12-,13+,14-,15-/m1/s1
• InChIKey: TXWZIJFIZJRPOX-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.752666
• LogD (pH = 7.4): -2.0207784
• Log P: -1.4710073
• 摩尔折射率: 104.4665 cm^3
• 极化性: 39.85339 Å^3
• 极化表面积: 93.63 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: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.57
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 4