5-(2H-1,3-benzodioxol-5-ylmethyl)-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: 189915
• 分子式: C27H31N3O7
• 平均质量: 509.55094
• 单一同位素质量: 509.21620035
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)CC1(Cc2ccc3c(c2)OCO3)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C27H31N3O7/c1-16-19-12-22(35-5)21(34-4)11-18(19)8-9-30(16)14-27(24(31)28(2)26(33)29(3)25(27)32)13-17-6-7-20-23(10-17)37-15-36-20/h6-7,10-12,16H,8-9,13-15H2,1-5H3/t16-/m0/s1
• InChIKey: GGZWSPXTROUOQT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164245825
• PubChem CID: 16397389

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.88759094
• LogD (pH = 7.4): 2.4756694
• Log P: 2.7704852
• 摩尔折射率: 134.0755 cm^3
• 极化性: 52.06068 Å^3
• 极化表面积: 97.85 Å^2
• 可自由旋转的化学键: 6
• 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