methyl 6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyrimidine-4-carboxylate

• ChemBase编号: 326289
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(c2cc(C(=O)OC)ncn2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C15H19N3O2/c1-10-3-4-11-7-18(8-12(11)5-10)14-6-13(15(19)20-2)16-9-17-14/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: UNBPIJFLAYAOKP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.38379
• LogD (pH = 7.4): 2.3841536
• Log P: 2.3841584
• 摩尔折射率: 78.4003 cm^3
• 极化性: 28.989685 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.37
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3