(1S,9R)-N-(4-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase编号: 188134
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n12c([C@@H]3CN(C(=S)Nc4ccc(cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(cc1)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21N3OS/c1-13-5-7-16(8-6-13)20-19(24)21-10-14-9-15(12-21)17-3-2-4-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)/t14?,15-/m0/s1
• InChIKey: NFCYCRUYWPBCIH-LOACHALJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-(4-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC传统名: (1S,9R)-N-(4-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

登记号

• PubChem SID: 164244044
• PubChem CID: 933721

理论计算性质

• Acid pKa: 9.420422
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6410291
• LogD (pH = 7.4): 2.6371613
• Log P: 2.6410787
• 摩尔折射率: 104.6581 cm^3
• 极化性: 38.444572 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1
• 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