methyl 2-(4-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}phenyl)acetate

• ChemBase编号: 199618
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: n12c(C3CN(C(=S)Nc4ccc(CC(=O)OC)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)Cc1ccc(cc1)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O3S/c1-27-20(26)10-14-5-7-17(8-6-14)22-21(28)23-11-15-9-16(13-23)18-3-2-4-19(25)24(18)12-15/h2-8,15-16H,9-13H2,1H3,(H,22,28)
• InChIKey: CXLQVJMSLUADPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}phenyl)acetate
• IUPAC传统名: methyl 2-{4-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]phenyl}acetate

登记号

• PubChem SID: 164255528
• PubChem CID: 16399436

理论计算性质

• Acid pKa: 9.395377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.911247
• LogD (pH = 7.4): 1.9071509
• Log P: 1.9112996
• 摩尔折射率: 115.6936 cm^3
• 极化性: 42.957653 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 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