2-(tert-butylamino)-1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one hydrochloride

• ChemBase编号: 194079
• 分子式: C30H45ClN2O5
• 平均质量: 549.1417
• 单一同位素质量: 548.30170023
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)CNC(C)(C)C.Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)CNC(C)(C)C.Cl
• InChI: InChI=1S/C30H44N2O5.ClH/c1-8-34-25-13-12-21(17-26(25)35-9-2)16-24-23-19-28(37-11-4)27(36-10-3)18-22(23)14-15-32(24)29(33)20-31-30(5,6)7;/h12-13,17-19,24,31H,8-11,14-16,20H2,1-7H3;1H
• InChIKey: OJRGPBNVMMFLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylamino)-1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one hydrochloride
• IUPAC传统名: 2-(tert-butylamino)-1-{1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl}ethanone hydrochloride

登记号

• PubChem SID: 164249989
• PubChem CID: 44711870

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5359467
• LogD (pH = 7.4): 2.9380991
• Log P: 4.6132836
• 摩尔折射率: 148.0064 cm^3
• 极化性: 57.775303 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds