(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(2,5-dimethoxyphenyl)carbamate

• ChemBase编号: 192829
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1NC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)OC
• InChI: InChI=1S/C19H28N2O4/c1-23-15-8-9-18(24-2)16(12-15)20-19(22)25-13-14-6-5-11-21-10-4-3-7-17(14)21/h8-9,12,14,17H,3-7,10-11,13H2,1-2H3,(H,20,22)/t14-,17+/m0/s1
• InChIKey: NYTLJLVMWQZSTJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(2,5-dimethoxyphenyl)carbamate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(2,5-dimethoxyphenyl)carbamate

登记号

• PubChem SID: 164248739
• PubChem CID: 11874512

理论计算性质

• Acid pKa: 12.128371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36363757
• LogD (pH = 7.4): 1.0789356
• Log P: 2.9540017
• 摩尔折射率: 97.4535 cm^3
• 极化性: 37.586594 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds