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

• ChemBase编号: 193328
• 分子式: C18H23Cl3N4O2S
• 平均质量: 465.82482
• 单一同位素质量: 464.06073004
• SMILES: n12c([C@@H]3CN(C(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C18H23Cl3N4O2S/c1-10(2)15(27)22-16(18(19,20)21)23-17(28)24-7-11-6-12(9-24)13-4-3-5-14(26)25(13)8-11/h3-5,10-12,16H,6-9H2,1-2H3,(H,22,27)(H,23,28)/t11?,12-,16?/m0/s1
• InChIKey: YMALTKWARVIYEZ-BGMSHATGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249238
• PubChem CID: 16398060

理论计算性质

• Acid pKa: 9.680747
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2764819
• LogD (pH = 7.4): 2.2744973
• Log P: 2.2765079
• 摩尔折射率: 119.3456 cm^3
• 极化性: 44.958042 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 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