(1R,9R)-11-{3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 187928
• 分子式: C27H29N3O6S2
• 平均质量: 555.66566
• 单一同位素质量: 555.14977766
• SMILES: N1(C(=S)S/C(=C\c2cc(c(c(c2)OC)OC)OC)/C1=O)CCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/1\SC(=S)N(C1=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H29N3O6S2/c1-34-20-10-16(11-21(35-2)25(20)36-3)12-22-26(33)29(27(37)38-22)8-7-23(31)28-13-17-9-18(15-28)19-5-4-6-24(32)30(19)14-17/h4-6,10-12,17-18H,7-9,13-15H2,1-3H3/b22-12-
• InChIKey: OPISQFOTHQBVRZ-UUYOSTAYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-{3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-{3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164243838
• PubChem CID: 1773856

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7589204
• LogD (pH = 7.4): 1.7589213
• Log P: 1.7589213
• 摩尔折射率: 153.1327 cm^3
• 极化性: 57.66612 Å^3
• 极化表面积: 88.62 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