5-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-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: 190502
• 分子式: C33H35FN4O6
• 平均质量: 602.6526032
• 单一同位素质量: 602.25406308
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(OCc2ccc(F)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C33H35FN4O6/c1-35-30(40)33(31(41)36(2)32(35)42,20-37-16-23-13-24(18-37)26-5-4-6-29(39)38(26)17-23)15-22-9-12-27(28(14-22)43-3)44-19-21-7-10-25(34)11-8-21/h4-12,14,23-24H,13,15-20H2,1-3H3
• InChIKey: JLKNPYIKONMMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl}methyl)-1,3-dimethyl-5-{[(1R,9R)-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: 164246412
• PubChem CID: 16397539

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6468344
• LogD (pH = 7.4): 0.61212313
• Log P: 2.746515
• 摩尔折射率: 163.0315 cm^3
• 极化性: 61.490795 Å^3
• 极化表面积: 99.7 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