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

• ChemBase编号: 190312
• 分子式: C31H33N3O6
• 平均质量: 543.61022
• 单一同位素质量: 543.23693579
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(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)NC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C31H33N3O6/c1-20-25-17-27(40-4)26(39-3)16-22(25)14-15-33(20)19-31(18-21-10-12-24(38-2)13-11-21)28(35)32-30(37)34(29(31)36)23-8-6-5-7-9-23/h5-13,16-17,20H,14-15,18-19H2,1-4H3,(H,32,35,37)/t20-,31?/m0/s1
• InChIKey: RPOCLRMLCJYPNM-MFYZJFEASA-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-phenyl-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-phenyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164246222
• PubChem CID: 16397491

理论计算性质

• Acid pKa: 8.024781
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.568037
• LogD (pH = 7.4): 4.020649
• Log P: 3.9837086
• 摩尔折射率: 149.6527 cm^3
• 极化性: 57.953804 Å^3
• 极化表面积: 97.41 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