2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 693946
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(cc2O)CN2C[C@H]3[C@@H](C2)NCCC3)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H22N4O2/c19-18(24)11-3-4-15-14(6-11)17(23)7-13(21-15)9-22-8-12-2-1-5-20-16(12)10-22/h3-4,6-7,12,16,20H,1-2,5,8-10H2,(H2,19,24)(H,21,23)/t12-,16+/m0/s1
• InChIKey: AYMTVBYIZWLITQ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl]-4-hydroxyquinoline-6-carboxamide
• 别名: 4-hydroxy-2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylmethyl]quinoline-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.91
• LOG S: -2.36
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 91.6359 cm^3
• 极化性: 36.704723 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.428976
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5659897
• LogD (pH = 7.4): -1.6027254
• Log P: 0.086977795