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

• ChemBase编号: 190536
• 分子式: C28H35N3O7
• 平均质量: 525.5934
• 单一同位素质量: 525.24750048
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1(CN2CCc3c([C@@H]2C)cc(c(c3)OC)OC)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C28H35N3O7/c1-17-20-14-24(38-7)23(37-6)13-19(20)10-11-31(17)16-28(25(32)29(2)27(34)30(3)26(28)33)15-18-8-9-21(35-4)22(12-18)36-5/h8-9,12-14,17H,10-11,15-16H2,1-7H3/t17-/m0/s1
• InChIKey: CAKBSYKCLKGCOG-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-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164246446
• PubChem CID: 6351022

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.947522
• LogD (pH = 7.4): 2.5363293
• Log P: 2.8319092
• 摩尔折射率: 141.235 cm^3
• 极化性: 54.616314 Å^3
• 极化表面积: 97.85 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