(2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 218625
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N[C@H](C(=O)NCc2cnccc2)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)N[C@H](C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H30N4O4/c1-18(26(32)29-17-19-8-7-12-28-16-19)30-27(33)31-13-11-21-14-23(34-2)24(35-3)15-22(21)25(31)20-9-5-4-6-10-20/h4-10,12,14-16,18,25H,11,13,17H2,1-3H3,(H,29,32)(H,30,33)/t18-,25?/m0/s1
• InChIKey: HPMFWODTIZDNBN-CPFIQGLUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: (2S)-2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(pyridin-3-ylmethyl)propanamide

登记号

• PubChem SID: 164274535
• PubChem CID: 16408578

理论计算性质

• Acid pKa: 14.258442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.438197
• LogD (pH = 7.4): 2.5097215
• Log P: 2.5107353
• 摩尔折射率: 132.7172 cm^3
• 极化性: 51.20045 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 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