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

• ChemBase编号: 183972
• 分子式: C24H30ClNO6
• 平均质量: 463.9511
• 单一同位素质量: 463.17616537
• SMILES: c12c(cc3c(c2)OCCO3)C2(CNC1c1cc(c(c(c1)OC)OC)OC)CCOCC2.Cl
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1NCC2(c3c1cc1OCCOc1c3)CCOCC2.Cl
• InChI: InChI=1S/C24H29NO6.ClH/c1-26-20-10-15(11-21(27-2)23(20)28-3)22-16-12-18-19(31-9-8-30-18)13-17(16)24(14-25-22)4-6-29-7-5-24;/h10-13,22,25H,4-9,14H2,1-3H3;1H
• InChIKey: BRZJBYHENSZWEL-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-9,4'-oxane] hydrochloride
• IUPAC传统名: 6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,4'-oxane] hydrochloride

登记号

• PubChem SID: 164239882
• PubChem CID: 44522379

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.34055012
• LogD (pH = 7.4): 1.3785875
• Log P: 2.3162994
• 摩尔折射率: 115.6644 cm^3
• 极化性: 45.36345 Å^3
• 极化表面积: 67.41 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