5-[(5Z)-4-oxo-5-{[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methylidene}-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid

• ChemBase编号: 219094
• 分子式: C20H23N3O4S2
• 平均质量: 433.54432
• 单一同位素质量: 433.11299823
• SMILES: C\1(=C\N2C[C@H]3c4n(c(=O)ccc4)CC(C3)C2)/C(=O)N(C(=S)S1)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1C(=S)S/C(=C\N2CC3C[C@@H](C2)c2n(C3)c(=O)ccc2)/C1=O
• InChI: InChI=1S/C20H23N3O4S2/c24-17-5-3-4-15-14-8-13(10-23(15)17)9-21(11-14)12-16-19(27)22(20(28)29-16)7-2-1-6-18(25)26/h3-5,12-14H,1-2,6-11H2,(H,25,26)/b16-12-/t13?,14-/m0/s1
• InChIKey: DFGQAXWJOJKGKL-CFRFTVMSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275004
• PubChem CID: 16409013

理论计算性质

• Acid pKa: 3.9137666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5079747
• LogD (pH = 7.4): -1.8808669
• Log P: -0.33158222
• 摩尔折射率: 119.4195 cm^3
• 极化性: 44.57127 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds