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

• ChemBase编号: 544893
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H22N2O2/c1-22-17-15(9-12-7-4-8-16(12)19-17)18(21)20-10-13-5-2-3-6-14(13)11-20/h2-3,9,13-14H,4-8,10-11H2,1H3/t13-,14+
• InChIKey: HEFVUTAGHSOYEJ-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5706544
• LogD (pH = 7.4): 2.5711799
• Log P: 2.5711865
• 摩尔折射率: 87.0076 cm^3
• 极化性: 32.46238 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.05
• LOG S: -3.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2