(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(3-chlorophenyl)carbamate

• ChemBase编号: 189221
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N12[C@@H]([C@H](COC(=O)Nc3cc(Cl)ccc3)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H23ClN2O2/c18-14-6-3-7-15(11-14)19-17(21)22-12-13-5-4-10-20-9-2-1-8-16(13)20/h3,6-7,11,13,16H,1-2,4-5,8-10,12H2,(H,19,21)/t13-,16+/m0/s1
• InChIKey: SPNRTVCVACNDKC-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(3-chlorophenyl)carbamate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl N-(3-chlorophenyl)carbamate

登记号

• PubChem SID: 164245131
• PubChem CID: 11873981

理论计算性质

• Acid pKa: 12.901874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5557462
• LogD (pH = 7.4): 1.9983194
• Log P: 3.8733888
• 摩尔折射率: 89.3319 cm^3
• 极化性: 34.412632 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