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

• ChemBase编号: 218487
• 分子式: C27H35N3O4S
• 平均质量: 497.6495
• 单一同位素质量: 497.23482762
• SMILES: N1(C(=O)N[C@H](C(=O)N2CCCC2)CCSC)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCCC1)NC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H35N3O4S/c1-33-23-17-20-11-15-30(25(19-9-5-4-6-10-19)21(20)18-24(23)34-2)27(32)28-22(12-16-35-3)26(31)29-13-7-8-14-29/h4-6,9-10,17-18,22,25H,7-8,11-16H2,1-3H3,(H,28,32)/t22-,25?/m0/s1
• InChIKey: CFBSHOWNRDIYET-XADRRFQNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274397
• PubChem CID: 16408449

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2848365
• LogD (pH = 7.4): 3.2848365
• Log P: 3.2848365
• 摩尔折射率: 139.7879 cm^3
• 极化性: 54.04788 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.661928

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds