6-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 619721
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N3O2/c1-9-2-3-10-6-17(7-11(10)4-9)8-12-5-13(18)16-14(19)15-12/h2,5,10-11H,3-4,6-8H2,1H3,(H2,15,16,18,19)/t10-,11+/m1/s1
• InChIKey: ODAUEWWOCMJGLB-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.757695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6366081
• LogD (pH = 7.4): -0.9643957
• Log P: 0.15007839
• 摩尔折射率: 74.3415 cm^3
• 极化性: 27.800093 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.04
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2