6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride

• ChemBase编号: 183224
• 分子式: C24H30ClNO5
• 平均质量: 447.9517
• 单一同位素质量: 447.18125075
• SMILES: c12c(cc3c(c2)OCCO3)C2(CNC1c1cc(c(c(c1)OC)OC)OC)CCCC2.Cl
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1NCC2(c3c1cc1OCCOc1c3)CCCC2.Cl
• InChI: InChI=1S/C24H29NO5.ClH/c1-26-20-10-15(11-21(27-2)23(20)28-3)22-16-12-18-19(30-9-8-29-18)13-17(16)24(14-25-22)6-4-5-7-24;/h10-13,22,25H,4-9,14H2,1-3H3;1H
• InChIKey: JGNHQKQAULDBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride
• IUPAC传统名: 6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride

登记号

• PubChem SID: 164239134
• PubChem CID: 45927037

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9001657
• LogD (pH = 7.4): 2.6178832
• Log P: 3.564227
• 摩尔折射率: 113.5149 cm^3
• 极化性: 44.658207 Å^3
• 极化表面积: 58.18 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds