5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 695258
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C13H17N3O2/c17-12-11(5-14-13(18)15-12)8-16-6-9-3-1-2-4-10(9)7-16/h1-2,5,9-10H,3-4,6-8H2,(H2,14,15,17,18)/t9-,10+
• InChIKey: OMXMMFWZMAPZEY-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2596262
• LogD (pH = 7.4): -2.1392615
• Log P: -0.530319
• 摩尔折射率: 68.8285 cm^3
• 极化性: 25.963377 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: 1.67
• LOG S: -2.43
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2