2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-chlorobenzoic acid

• ChemBase编号: 704884
• 分子式: C17H22ClNO3
• 平均质量: 323.81448
• 单一同位素质量: 323.12882125
• SMILES: c1(C(=O)O)c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H22ClNO3/c18-13-6-7-16(14(10-13)17(20)21)22-11-12-4-3-9-19-8-2-1-5-15(12)19/h6-7,10,12,15H,1-5,8-9,11H2,(H,20,21)/t12-,15+/m0/s1
• InChIKey: DVOCCJMIJKGRJH-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-chlorobenzoic acid
• IUPAC传统名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-5-chlorobenzoic acid
• 别名: 5-chloro-2-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3930795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78284854
• LogD (pH = 7.4): 0.78263503
• Log P: 0.78468233
• 摩尔折射率: 86.5647 cm^3
• 极化性: 33.69664 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.4
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4