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

• ChemBase编号: 189935
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(Cc2ccccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H31N3O5/c1-17-20-14-22(34-5)21(33-4)13-19(20)11-12-29(17)16-26(15-18-9-7-6-8-10-18)23(30)27(2)25(32)28(3)24(26)31/h6-10,13-14,17H,11-12,15-16H2,1-5H3/t17-/m0/s1
• InChIKey: MMFXTLVJHACNTM-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245845
• PubChem CID: 16397393

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2521017
• LogD (pH = 7.4): 2.8461215
• Log P: 3.1472518
• 摩尔折射率: 128.3086 cm^3
• 极化性: 49.547672 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds