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

• ChemBase编号: 190938
• 分子式: C13H21N3OS
• 平均质量: 267.39034
• 单一同位素质量: 267.14053331
• SMILES: N1(C2(C([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O)C(=S)NCC
• Canonical SMILES: CCNC(=S)N1N=C(C2C1(O)C[C@@H]1[C@@H]2C1(C)C)C
• InChI: InChI=1S/C13H21N3OS/c1-5-14-11(18)16-13(17)6-8-10(12(8,3)4)9(13)7(2)15-16/h8-10,17H,5-6H2,1-4H3,(H,14,18)/t8-,9?,10-,13?/m1/s1
• InChIKey: QFVAHSLLZTWZCY-SUIRZZFNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-ethyl-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-ethyl-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: 164246848
• PubChem CID: 16397602

理论计算性质

• Acid pKa: 10.806765
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6810155
• LogD (pH = 7.4): 1.6809456
• Log P: 1.6811
• 摩尔折射率: 75.4782 cm^3
• 极化性: 29.54763 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