(5Z)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 214200
• 分子式: C23H21N3O4S
• 平均质量: 435.49554
• 单一同位素质量: 435.12527717
• SMILES: N1(C(=O)S/C(=C\c2ccccc2)/C1=O)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CN1C(=O)S/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C23H21N3O4S/c27-20-8-4-7-18-17-9-16(12-25(18)20)11-24(13-17)21(28)14-26-22(29)19(31-23(26)30)10-15-5-2-1-3-6-15/h1-8,10,16-17H,9,11-14H2/b19-10-
• InChIKey: UVRFNUIXRWDDPF-GRSHGNNSSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5Z)-3-{2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}-5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione

登记号

• PubChem SID: 164270110
• PubChem CID: 16405301

理论计算性质

• Acid pKa: 15.127951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1050527
• LogD (pH = 7.4): 1.1050527
• Log P: 1.1050527
• 摩尔折射率: 121.0528 cm^3
• 极化性: 44.905033 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds