(9S)-N-{bicyclo[2.2.1]heptan-2-yl}-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase编号: 203831
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n12c(C3CN(C(=S)NC4C5CC(C4)CC5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)NC1CC2CC1CC2
• InChI: InChI=1S/C19H25N3OS/c23-18-3-1-2-17-15-7-13(10-22(17)18)9-21(11-15)19(24)20-16-8-12-4-5-14(16)6-12/h1-3,12-16H,4-11H2,(H,20,24)
• InChIKey: ZXDYINSNNCZYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9S)-N-{bicyclo[2.2.1]heptan-2-yl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide
• IUPAC传统名: (9S)-N-{bicyclo[2.2.1]heptan-2-yl}-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioamide

登记号

• PubChem SID: 164259741
• PubChem CID: 16400956

理论计算性质

• Acid pKa: 14.144211
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6530564
• LogD (pH = 7.4): 1.6530564
• Log P: 1.6530566
• 摩尔折射率: 101.6897 cm^3
• 极化性: 38.515217 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

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