6,7-dimethoxy-N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 217757
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)N1CCCC1)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O4/c1-31-22-15-19-10-13-28(17-20(19)16-23(22)32-2)25(30)26-21(14-18-8-4-3-5-9-18)24(29)27-11-6-7-12-27/h3-5,8-9,15-16,21H,6-7,10-14,17H2,1-2H3,(H,26,30)/t21-/m0/s1
• InChIKey: BZGPBOGQYANXLV-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6,7-dimethoxy-N-[(2S)-1-oxo-3-phenyl-1-(pyrrolidin-1-yl)propan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164273667
• PubChem CID: 16407753

理论计算性质

• Acid pKa: 14.649507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5054944
• LogD (pH = 7.4): 2.5054944
• Log P: 2.5054944
• 摩尔折射率: 123.0354 cm^3
• 极化性: 47.310024 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 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