(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate

• ChemBase编号: 191757
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: c1(cc(c(cc1OC)OC)Cl)NC(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc(OC)c(cc1NC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2)Cl
• InChI: InChI=1S/C19H27ClN2O4/c1-24-17-11-18(25-2)15(10-14(17)20)21-19(23)26-12-13-6-5-9-22-8-4-3-7-16(13)22/h10-11,13,16H,3-9,12H2,1-2H3,(H,21,23)/t13-,16+/m0/s1
• InChIKey: YVIWBUBNEDOMNQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate

登记号

• PubChem SID: 164247667
• PubChem CID: 11874266

理论计算性质

• Acid pKa: 12.357022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24040543
• LogD (pH = 7.4): 1.6829786
• Log P: 3.5580463
• 摩尔折射率: 102.2583 cm^3
• 极化性: 39.499718 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