(1R,9aR)-1-(3,4,5-trimethoxyphenoxymethyl)-octahydro-1H-quinolizine

• ChemBase编号: 435665
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: c1(c(cc(cc1OC)OC[C@H]1[C@@H]2N(CCC1)CCCC2)OC)OC
• Canonical SMILES: COc1cc(OC[C@@H]2CCCN3[C@@H]2CCCC3)cc(c1OC)OC
• InChI: InChI=1S/C19H29NO4/c1-21-17-11-15(12-18(22-2)19(17)23-3)24-13-14-7-6-10-20-9-5-4-8-16(14)20/h11-12,14,16H,4-10,13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: KEWMYXKLZXPOHY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-(3,4,5-trimethoxyphenoxymethyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-(3,4,5-trimethoxyphenoxymethyl)-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(3,4,5-trimethoxyphenoxy)methyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59202456
• LogD (pH = 7.4): 0.7263075
• Log P: 2.7816575
• 摩尔折射率: 93.8933 cm^3
• 极化性: 37.045967 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.04
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6