5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,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: 181893
• 分子式: C29H36N4O5
• 平均质量: 520.61994
• 单一同位素质量: 520.26857027
• 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)OCCCC
• Canonical SMILES: CCCCOc1ccc(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/C29H36N4O5/c1-4-5-13-38-23-11-9-20(10-12-23)15-29(26(35)30(2)28(37)31(3)27(29)36)19-32-16-21-14-22(18-32)24-7-6-8-25(34)33(24)17-21/h6-12,21-22H,4-5,13-19H2,1-3H3
• InChIKey: VRNXGQMGKDFBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,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-butoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,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: 164237803
• PubChem CID: 16395312

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0501069
• LogD (pH = 7.4): 0.1444228
• Log P: 2.3609102
• 摩尔折射率: 145.6129 cm^3
• 极化性: 55.209305 Å^3
• 极化表面积: 90.47 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