1-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 742133
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(c2c(C(=O)N3C[C@H]4[C@@H](C3)CC=C(C4)C)cccc2)CCC(=O)N1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C20H23N3O3/c1-13-6-7-14-11-22(12-15(14)10-13)19(25)16-4-2-3-5-17(16)23-9-8-18(24)21-20(23)26/h2-6,14-15H,7-12H2,1H3,(H,21,24,26)/t14-,15+/m1/s1
• InChIKey: DRYBQRRGULFBNP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 1-{2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• 别名: 1-(2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}phenyl)dihydro-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4090122
• LogD (pH = 7.4): 1.4089323
• Log P: 1.4090134
• 摩尔折射率: 98.5742 cm^3
• 极化性: 37.095863 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.01
• LOG S: -3.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2