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

• ChemBase编号: 202488
• 分子式: C20H22ClN3OS
• 平均质量: 387.92618
• 单一同位素质量: 387.11721102
• SMILES: n12c(C3CN(C(=S)NC(c4ccc(cc4)Cl)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(cc1)C(NC(=S)N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C20H22ClN3OS/c1-13(15-5-7-17(21)8-6-15)22-20(26)23-10-14-9-16(12-23)18-3-2-4-19(25)24(18)11-14/h2-8,13-14,16H,9-12H2,1H3,(H,22,26)
• InChIKey: YOYVKUKPZQPAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258398
• PubChem CID: 16400187

理论计算性质

• Acid pKa: 14.047942
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.8551812
• LogD (pH = 7.4): 2.8551812
• Log P: 2.8551817
• 摩尔折射率: 111.8947 cm^3
• 极化性: 42.215256 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 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