(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate

• ChemBase编号: 186786
• 分子式: C22H30ClNO2
• 平均质量: 375.9321
• 单一同位素质量: 375.19650689
• SMILES: C1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)(c2ccc(cc2)Cl)CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCCC1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30ClNO2/c23-19-10-8-18(9-11-19)22(12-2-3-13-22)21(25)26-16-17-6-5-15-24-14-4-1-7-20(17)24/h8-11,17,20H,1-7,12-16H2/t17-,20+/m0/s1
• InChIKey: JFSDHQSBFRMQNC-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
• IUPAC传统名: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate

登记号

• PubChem SID: 164242696
• PubChem CID: 11873390

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.004471
• LogD (pH = 7.4): 3.4428368
• Log P: 5.3244414
• 摩尔折射率: 105.3973 cm^3
• 极化性: 41.754864 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds