(2R,4R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

• ChemBase编号: 190741
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: N1(C2(C([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O)C(=S)NC(C)(C)C
• Canonical SMILES: CC1=NN(C2(C1[C@@H]1[C@H](C1(C)C)C2)O)C(=S)NC(C)(C)C
• InChI: InChI=1S/C15H25N3OS/c1-8-10-11-9(14(11,5)6)7-15(10,19)18(17-8)12(20)16-13(2,3)4/h9-11,19H,7H2,1-6H3,(H,16,20)/t9-,10?,11-,15?/m1/s1
• InChIKey: QPDGQNVFDCDOBR-GPZIFOQPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carbothioamide
• IUPAC传统名: (2R,4R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-ene-7-carbothioamide

登记号

• PubChem SID: 164246651
• PubChem CID: 16397583

理论计算性质

• Acid pKa: 10.620854
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3781524
• LogD (pH = 7.4): 2.3780158
• Log P: 2.3782516
• 摩尔折射率: 84.5352 cm^3
• 极化性: 33.230946 Å^3
• 极化表面积: 47.86 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