1,6-dimethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}hexanedioate

• ChemBase编号: 199835
• 分子式: C20H27N3O5S
• 平均质量: 421.51048
• 单一同位素质量: 421.16714198
• SMILES: n12c(C3CN(C(=S)NC(C(=O)OC)CCCC(=O)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CCCC(C(=O)OC)NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H27N3O5S/c1-27-18(25)8-3-5-15(19(26)28-2)21-20(29)22-10-13-9-14(12-22)16-6-4-7-17(24)23(16)11-13/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H,21,29)
• InChIKey: MUHPWJOPCNVMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl 2-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}hexanedioate
• IUPAC传统名: 1,6-dimethyl 2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]hexanedioate

登记号

• PubChem SID: 164255745
• PubChem CID: 16399492

理论计算性质

• Acid pKa: 13.89999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.540042
• LogD (pH = 7.4): 0.5400419
• Log P: 0.5400424
• 摩尔折射率: 113.5666 cm^3
• 极化性: 43.390465 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

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