(3aR,7aS)-2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 638529
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C17H18ClN3O/c1-11-2-3-12-7-21(8-13(12)6-11)17(22)15-10-20-9-14(18)4-5-16(20)19-15/h2,4-5,9-10,12-13H,3,6-8H2,1H3/t12-,13+/m1/s1
• InChIKey: IBWFKHBTERMZFF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 6-chloro-2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}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): 2.4858105
• LogD (pH = 7.4): 2.4899776
• Log P: 2.490031
• 摩尔折射率: 88.5236 cm^3
• 极化性: 32.887817 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 1