(1R,9aR)-1-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-octahydro-1H-quinolizine

• ChemBase编号: 361920
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: C(=O)(c1c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)N1CCCC1
• InChI: InChI=1S/C21H30N2O2/c24-21(23-13-5-6-14-23)18-9-1-2-11-20(18)25-16-17-8-7-15-22-12-4-3-10-19(17)22/h1-2,9,11,17,19H,3-8,10,12-16H2/t17-,19+/m0/s1
• InChIKey: HMRWMVSBOXGLPM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-[2-(pyrrolidine-1-carbonyl)phenoxymethyl]-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{[2-(pyrrolidin-1-ylcarbonyl)phenoxy]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): -0.40039042
• LogD (pH = 7.4): 0.95627296
• Log P: 2.9584613
• 摩尔折射率: 100.9165 cm^3
• 极化性: 38.96032 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4