(3aR,7aS)-5-methyl-2-(4-methyl-1H-imidazole-5-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 484797
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)c(nc[nH]1)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C14H19N3O/c1-9-3-4-11-6-17(7-12(11)5-9)14(18)13-10(2)15-8-16-13/h3,8,11-12H,4-7H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
• InChIKey: GPGDEMPOAHXRGW-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-(4-methyl-1H-imidazole-5-carbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-(5-methyl-3H-imidazole-4-carbonyl)-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• Acid pKa: 10.923181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5153849
• LogD (pH = 7.4): 0.64462334
• Log P: 0.6467337
• 摩尔折射率: 71.6362 cm^3
• 极化性: 26.624546 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.48
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 1