methyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylbutanoate

• ChemBase编号: 202786
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: n12c([C@@H]3CN(C(=S)NCC(CC(=O)OC)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CC(c1ccccc1)CNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3S/c1-29-22(28)11-18(17-6-3-2-4-7-17)12-24-23(30)25-13-16-10-19(15-25)20-8-5-9-21(27)26(20)14-16/h2-9,16,18-19H,10-15H2,1H3,(H,24,30)
• InChIKey: YCROBYNBHOLFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylbutanoate
• IUPAC传统名: methyl 4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-3-phenylbutanoate

登记号

• PubChem SID: 164258696
• PubChem CID: 16400354

理论计算性质

• Acid pKa: 14.238714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7584167
• LogD (pH = 7.4): 1.7584167
• Log P: 1.7584169
• 摩尔折射率: 122.9332 cm^3
• 极化性: 46.64691 Å^3
• 极化表面积: 61.88 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

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