(1R,3S,4R,8R,10R,14S)-5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one hydrochloride

• ChemBase编号: 188359
• 分子式: C26H36ClNO5
• 平均质量: 478.02074
• 单一同位素质量: 477.22820094
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1Cc2c(cc(c(c2)OC)OC)CC1.Cl
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC1C(=O)O[C@H]2[C@@H]1[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C.Cl
• InChI: InChI=1S/C26H35NO5.ClH/c1-15-6-5-8-25(2)12-21-22(23-26(15,25)32-23)18(24(28)31-21)14-27-9-7-16-10-19(29-3)20(30-4)11-17(16)13-27;/h10-11,15,18,21-23H,5-9,12-14H2,1-4H3;1H/t15-,18?,21+,22+,23-,25+,26-;/m0./s1
• InChIKey: XELSJJOHXKKJDR-JMRIYMDTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,4R,8R,10R,14S)-5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one hydrochloride
• IUPAC传统名: (1R,3S,4R,8R,10R,14S)-5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one hydrochloride

登记号

• PubChem SID: 164244269
• PubChem CID: 52993594

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9614511
• LogD (pH = 7.4): 2.7312822
• Log P: 3.4879715
• 摩尔折射率: 120.1703 cm^3
• 极化性: 47.780254 Å^3
• 极化表面积: 57.23 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