5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]-1,3-dimethyl-5-({6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 189509
• 分子式: C26H29IN4O6
• 平均质量: 620.43613
• 单一同位素质量: 620.11318267
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1CC2c3n(c(=O)ccc3)CC(C2)C1)Cc1cc(c(c(c1)OC)O)I
• Canonical SMILES: COc1cc(cc(c1O)I)CC1(CN2CC3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H29IN4O6/c1-28-23(34)26(24(35)29(2)25(28)36,10-15-8-18(27)22(33)20(9-15)37-3)14-30-11-16-7-17(13-30)19-5-4-6-21(32)31(19)12-16/h4-6,8-9,16-17,33H,7,10-14H2,1-3H3
• InChIKey: KPTJPGDTFBINCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]-1,3-dimethyl-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methyl]-1,3-dimethyl-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164245419
• PubChem CID: 3594362

理论计算性质

• Acid pKa: 8.6442
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6871226
• LogD (pH = 7.4): -0.327347
• Log P: 0.71857864
• 摩尔折射率: 147.0827 cm^3
• 极化性: 55.535038 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds