5-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(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: 186332
• 分子式: C30H32N4O5
• 平均质量: 528.59888
• 单一同位素质量: 528.23727014
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c2c(ccc1OC)cccc2)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1CC1(CN3C[C@H]4CC(C3)c3n(C4)c(=O)ccc3)C(=O)N(C)C(=O)N(C1=O)C)cccc2
• InChI: InChI=1S/C30H32N4O5/c1-31-27(36)30(28(37)32(2)29(31)38,14-23-22-8-5-4-7-20(22)11-12-25(23)39-3)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3
• InChIKey: UDKNBCJZDFZWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(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-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(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: 164242242
• PubChem CID: 16396554

理论计算性质

• 极化性: 57.163044 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3738043
• LogD (pH = 7.4): -0.13870716
• Log P: 2.026488
• 摩尔折射率: 148.1895 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds