5-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 191878
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CN2CCc3c([C@@H]2C)cc(c(c3)OC)OC)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C27H33N3O6/c1-17-21-14-23(36-6)22(35-5)13-19(21)11-12-30(17)16-27(15-18-7-9-20(34-4)10-8-18)24(31)28(2)26(33)29(3)25(27)32/h7-10,13-14,17H,11-12,15-16H2,1-6H3/t17-/m0/s1
• InChIKey: RDFADAZYDGLKNU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-{[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl}-5-[(4-methoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164247788
• PubChem CID: 16397748

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0986942
• LogD (pH = 7.4): 2.6906579
• Log P: 2.9895804
• 摩尔折射率: 134.7718 cm^3
• 极化性: 52.07917 Å^3
• 极化表面积: 88.62 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