(1S,9aR)-1-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 557777
• 分子式: C20H35N3O
• 平均质量: 333.5114
• 单一同位素质量: 333.27801276
• SMILES: C(=O)(N1CCCC1)C1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H35N3O/c24-20(23-11-3-4-12-23)17-8-14-21(15-9-17)16-18-6-5-13-22-10-2-1-7-19(18)22/h17-19H,1-16H2/t18-,19+/m0/s1
• InChIKey: TXAGZFOGVGOTBE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7922254
• LogD (pH = 7.4): -1.3513656
• Log P: 1.7485839
• 摩尔折射率: 99.5091 cm^3
• 极化性: 38.916 Å^3
• 极化表面积: 26.79 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: 0.73
• LOG S: -2.25
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3