5-[(4-ethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9S)-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: 184706
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)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/C27H32N4O5/c1-4-36-21-10-8-18(9-11-21)13-27(24(33)28(2)26(35)29(3)25(27)34)17-30-14-19-12-20(16-30)22-6-5-7-23(32)31(22)15-19/h5-11,19-20H,4,12-17H2,1-3H3/t19-,20-/m0/s1
• InChIKey: PWNCOATXLAOFTP-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9S)-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-ethoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9S)-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: 164240616
• PubChem CID: 44891287

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0172148
• LogD (pH = 7.4): -0.822753
• Log P: 1.3938192
• 摩尔折射率: 136.4879 cm^3
• 极化性: 51.535866 Å^3
• 极化表面积: 90.47 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