4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 640451
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: c12c(C(=O)CC1)cccc2OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1CCc2c1cccc2OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H25NO2/c21-18-10-9-16-15(18)6-3-8-19(16)22-13-14-5-4-12-20-11-2-1-7-17(14)20/h3,6,8,14,17H,1-2,4-5,7,9-13H2/t14-,17+/m0/s1
• InChIKey: YOYDVGKDJXTVPL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-2,3-dihydroinden-1-one
• 别名: 4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]indan-1-one

理论计算性质

JChem

• Acid pKa: 15.677151
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07264283
• LogD (pH = 7.4): 1.7691789
• Log P: 3.1179814
• 摩尔折射率: 88.1714 cm^3
• 极化性: 34.337936 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.24
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3