1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 437835
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c12n(c(CC(=O)N3C[C@H]4[C@@H](C3)CC=C(C4)C)cn1)cccc2C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H23N3O/c1-13-5-6-15-11-21(12-16(15)8-13)18(23)9-17-10-20-19-14(2)4-3-7-22(17)19/h3-5,7,10,15-16H,6,8-9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: HBTYZEHBBYBSLG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 8-methyl-3-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1194507
• LogD (pH = 7.4): 1.8624275
• Log P: 1.913724
• 摩尔折射率: 93.0609 cm^3
• 极化性: 34.8142 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2