(1S)-N-cyclohexyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 195099
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)NC2CCCCC2)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H28N2O3/c1-13-16-12-18(24-3)17(23-2)11-14(16)9-10-21(13)19(22)20-15-7-5-4-6-8-15/h11-13,15H,4-10H2,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: TZRJFWATCOBVCU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-N-cyclohexyl-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: (1S)-N-cyclohexyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164251009
• PubChem CID: 6930590

理论计算性质

• Acid pKa: 15.050022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9720588
• LogD (pH = 7.4): 2.972059
• Log P: 2.972059
• 摩尔折射率: 94.1143 cm^3
• 极化性: 36.503593 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds