1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-4,6-dione

• ChemBase编号: 189856
• 分子式: C28H34N4O6S
• 平均质量: 554.65776
• 单一同位素质量: 554.21990583
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C28H34N4O6S/c1-29-25(34)28(26(35)30(2)27(29)39,12-17-10-21(36-3)24(38-5)22(11-17)37-4)16-31-13-18-9-19(15-31)20-7-6-8-23(33)32(20)14-18/h6-8,10-11,18-19H,9,12-16H2,1-5H3
• InChIKey: UPHXAJCLXFCSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-4,6-dione
• IUPAC传统名: 1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164245766
• PubChem CID: 1795839

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7628509
• LogD (pH = 7.4): -0.44647133
• Log P: 1.6115383
• 摩尔折射率: 152.6566 cm^3
• 极化性: 58.100433 Å^3
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 7
• 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