5-{2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 456966
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=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)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H30N4O4/c1-12-6-22(7-13(2)27-12)8-16-9-23(10-17(16)11-24)18(25)4-15-5-20-14(3)21-19(15)26/h5,12-13,16-17,24H,4,6-11H2,1-3H3,(H,20,21,26)/t12-,13+,16-,17-/m1/s1
• InChIKey: ZVYNASNMEVKRIN-DLTLXFJOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.249976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9324977
• LogD (pH = 7.4): -2.212949
• Log P: -1.8757128
• 摩尔折射率: 101.3717 cm^3
• 极化性: 39.327377 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.14
• LOG S: -2.3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 5