6-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide

• ChemBase编号: 194536
• 分子式: C18H17ClN4O2S
• 平均质量: 388.87118
• 单一同位素质量: 388.07607448
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4cnc(cc4)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cn1)C(=O)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C18H17ClN4O2S/c19-15-5-4-12(7-20-15)17(25)21-18(26)22-8-11-6-13(10-22)14-2-1-3-16(24)23(14)9-11/h1-5,7,11,13H,6,8-10H2,(H,21,25,26)/t11-,13-/m1/s1
• InChIKey: HUEFDFDIPRZVQL-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]pyridine-3-carboxamide

登记号

• PubChem SID: 164250446
• PubChem CID: 16398336

理论计算性质

• Acid pKa: 13.601788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3357438
• LogD (pH = 7.4): 1.3357443
• Log P: 1.3357449
• 摩尔折射率: 107.1074 cm^3
• 极化性: 39.44027 Å^3
• 极化表面积: 65.54 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: Rotamers
• 分类: Derivatives & analogs of Natural Compounds