1-[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]ethan-1-one

• ChemBase编号: 183432
• 分子式: C12H18N2O2
• 平均质量: 222.28352
• 单一同位素质量: 222.13682783
• SMILES: [C@@]12(N(N=C([C@H]1[C@H]1C([C@@H]1C2)(C)C)C)C(=O)C)O
• Canonical SMILES: CC1=NN([C@]2([C@@H]1[C@@H]1[C@H](C1(C)C)C2)O)C(=O)C
• InChI: InChI=1S/C12H18N2O2/c1-6-9-10-8(11(10,3)4)5-12(9,16)14(13-6)7(2)15/h8-10,16H,5H2,1-4H3/t8-,9+,10-,12+/m1/s1
• InChIKey: PVPPTBXEVMTCRI-KLBPJQLPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,2R,4R,6S)-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-7-yl]ethanone

登记号

• PubChem SID: 164239342
• PubChem CID: 928339

理论计算性质

• Acid pKa: 12.278173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5442731
• LogD (pH = 7.4): 0.54428595
• Log P: 0.5442919
• 摩尔折射率: 59.1653 cm^3
• 极化性: 23.22496 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 0
• 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