(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(2,6-dichlorophenyl)carbamate

• ChemBase编号: 190024
• 分子式: C17H22Cl2N2O2
• 平均质量: 357.27478
• 单一同位素质量: 356.10583331
• SMILES: c1(NC(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(Cl)cccc1Cl
• Canonical SMILES: O=C(Nc1c(Cl)cccc1Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22Cl2N2O2/c18-13-6-3-7-14(19)16(13)20-17(22)23-11-12-5-4-10-21-9-2-1-8-15(12)21/h3,6-7,12,15H,1-2,4-5,8-11H2,(H,20,22)/t12-,15+/m0/s1
• InChIKey: IXTGJEBIXNXKRT-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(2,6-dichlorophenyl)carbamate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(2,6-dichlorophenyl)carbamate

登记号

• PubChem SID: 164245934
• PubChem CID: 11874109

理论计算性质

• Acid pKa: 11.863954
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1597978
• LogD (pH = 7.4): 2.602371
• Log P: 4.4774337
• 摩尔折射率: 94.1367 cm^3
• 极化性: 36.34072 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 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