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

• ChemBase编号: 466390
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C[C@H]2[C@@H](C1)NCCC2)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H23N3O/c1-12-4-5-16-15(7-12)18(22)8-14(20-16)10-21-9-13-3-2-6-19-17(13)11-21/h4-5,7-8,13,17,19H,2-3,6,9-11H2,1H3,(H,20,22)/t13-,17+/m0/s1
• InChIKey: PFOIZIHPCBFHNJ-SUMWQHHRSA-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]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl]-6-methylquinolin-4-ol
• 别名: 6-methyl-2-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-ylmethyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.437788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.956102
• LogD (pH = 7.4): -0.057628706
• Log P: 1.9571173
• 摩尔折射率: 87.5987 cm^3
• 极化性: 35.680546 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.75
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2