5-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 660608
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-9-10(14(20)17-15(21)16-9)8-13(19)18-6-7-22-12-5-3-2-4-11(12)18/h11-12H,2-8H2,1H3,(H2,16,17,20,21)/t11-,12-/m1/s1
• InChIKey: XHULVRHJKQEMHX-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2969788
• LogD (pH = 7.4): -0.2982057
• Log P: -0.2969629
• 摩尔折射率: 79.1854 cm^3
• 极化性: 30.344244 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.69
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 2