(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 217997
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C19H32N2O2/c1-5-18-10-20-12-19(6-2,16(18)22)13-21(11-18)15(20)14-7-8-23-17(3,4)9-14/h14-15H,5-13H2,1-4H3/t14?,15?,18-,19+
• InChIKey: JFOUVNIBWUJRPX-GNSZPUGASA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5R,7S)-2-(2,2-dimethyloxan-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164273907
• PubChem CID: 16407983

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9204536
• LogD (pH = 7.4): 2.640453
• Log P: 3.0849936
• 摩尔折射率: 92.0057 cm^3
• 极化性: 36.625927 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 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