6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-tert-butyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 590892
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1[nH]c(=O)nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H25N3O2/c1-11-5-6-12-9-21(10-13(12)7-11)16(22)14-8-15(18(2,3)4)20-17(23)19-14/h5,8,12-13H,6-7,9-10H2,1-4H3,(H,19,20,23)/t12-,13+/m1/s1
• InChIKey: HTFUKZXACHCKLH-OLZOCXBDSA-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-isoindole-2-carbonyl]-4-tert-butyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-6-tert-butyl-3H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.558684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.119497
• LogD (pH = 7.4): 2.0941195
• Log P: 2.1198354
• 摩尔折射率: 91.4612 cm^3
• 极化性: 34.36023 Å^3
• 极化表面积: 61.77 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: 1.18
• LOG S: -2.51
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2