(2S)-N-cyclopropyl-2-[(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-3-methylpentanamide

• ChemBase编号: 218226
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)N[C@H](C(=O)NC2CC2)C(CC)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)NC1CC1)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C27H35N3O4/c1-5-17(2)24(26(31)28-20-11-12-20)29-27(32)30-14-13-19-15-22(33-3)23(34-4)16-21(19)25(30)18-9-7-6-8-10-18/h6-10,15-17,20,24-25H,5,11-14H2,1-4H3,(H,28,31)(H,29,32)/t17?,24-,25?/m0/s1
• InChIKey: YFCLQDZVHFOVQY-ZOOHCMMUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274136
• PubChem CID: 16408201

理论计算性质

• Acid pKa: 14.538389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.801563
• LogD (pH = 7.4): 3.801563
• Log P: 3.801563
• 摩尔折射率: 131.0693 cm^3
• 极化性: 50.985626 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 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