2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methylbenzoic acid

• ChemBase编号: 667153
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: c1(c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1OC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H25NO3/c1-13-6-4-8-15(18(20)21)17(13)22-12-14-7-5-11-19-10-3-2-9-16(14)19/h4,6,8,14,16H,2-3,5,7,9-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: LDTWXFCKWJAWQZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methylbenzoic acid
• IUPAC传统名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methylbenzoic acid
• 别名: 3-methyl-2-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzoic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.599858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6906447
• LogD (pH = 7.4): 0.69240004
• Log P: 0.6939529
• 摩尔折射率: 86.8011 cm^3
• 极化性: 33.578964 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4