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

• ChemBase编号: 188458
• 分子式: C29H37N3O6
• 平均质量: 523.62058
• 单一同位素质量: 523.26823592
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(Cc2ccc(cc2)OC(C)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C29H37N3O6/c1-18(2)38-22-10-8-20(9-11-22)16-29(26(33)30(4)28(35)31(5)27(29)34)17-32-13-12-21-14-24(36-6)25(37-7)15-23(21)19(32)3/h8-11,14-15,18-19H,12-13,16-17H2,1-7H3/t19-/m0/s1
• InChIKey: LTYZWHGFWFFQAO-IBGZPJMESA-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}-1,3-dimethyl-5-{[4-(propan-2-yloxy)phenyl]methyl}-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-isopropoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164244368
• PubChem CID: 6352349

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8722343
• LogD (pH = 7.4): 3.464122
• Log P: 3.7629635
• 摩尔折射率: 143.9392 cm^3
• 极化性: 55.753006 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds