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

• ChemBase编号: 190976
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(C2(C([C@H]3C([C@@H]3C2)(C)C)C(=N1)C)O)C(=S)NCc1ccccc1
• Canonical SMILES: CC1=NN(C2(C1[C@@H]1[C@H](C1(C)C)C2)O)C(=S)NCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-11-14-15-13(17(15,2)3)9-18(14,22)21(20-11)16(23)19-10-12-7-5-4-6-8-12/h4-8,13-15,22H,9-10H2,1-3H3,(H,19,23)/t13-,14?,15-,18?/m1/s1
• InChIKey: JUSBNFHLNFHRDG-XYSPPFBYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-benzyl-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-benzyl-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: 164246886
• PubChem CID: 16397606

理论计算性质

• Acid pKa: 10.684969
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0486956
• LogD (pH = 7.4): 3.0485618
• Log P: 3.0487652
• 摩尔折射率: 95.3422 cm^3
• 极化性: 37.304142 Å^3
• 极化表面积: 47.86 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

• 分类: Derivatives & analogs of Natural Compounds