(2S,4R)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbothioamide

• ChemBase编号: 190908
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=S)NC1CCCCC1)(C)C
• Canonical SMILES: Cc1nn(c2c1[C@H]1[C@@H](C2)C1(C)C)C(=S)NC1CCCCC1
• InChI: InChI=1S/C17H25N3S/c1-10-14-13(9-12-15(14)17(12,2)3)20(19-10)16(21)18-11-7-5-4-6-8-11/h11-12,15H,4-9H2,1-3H3,(H,18,21)/t12-,15-/m1/s1
• InChIKey: KRDBHIPSZWLZKN-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbothioamide
• IUPAC传统名: (2S,4R)-N-cyclohexyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-diene-7-carbothioamide

登记号

• PubChem SID: 164246818
• PubChem CID: 905540

理论计算性质

• Acid pKa: 16.96614
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3324661
• LogD (pH = 7.4): 3.3324687
• Log P: 3.3324687
• 摩尔折射率: 90.8161 cm^3
• 极化性: 35.0711 Å^3
• 极化表面积: 29.85 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