1-[(3S,6S)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane-3-carbonyl]azepane

• ChemBase编号: 193149
• 分子式: C17H27NO2
• 平均质量: 277.40178
• 单一同位素质量: 277.20417911
• SMILES: [C@@]12(C3([C@](C(C2)CC3)(CO1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C([C@]12OC[C@@]3(C2(C)CCC3C1)C)N1CCCCCC1
• InChI: InChI=1S/C17H27NO2/c1-15-12-20-17(11-13(15)7-8-16(15,17)2)14(19)18-9-5-3-4-6-10-18/h13H,3-12H2,1-2H3/t13?,15-,16?,17+/m0/s1
• InChIKey: NCEAMTYRKKLCDM-LRSKPHEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,6S)-6,7-dimethyl-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carbonyl]azepane
• IUPAC传统名: 1-[(3S,6S)-6,7-dimethyl-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carbonyl]azepane

登记号

• PubChem SID: 164249059
• PubChem CID: 16398014

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5118651
• LogD (pH = 7.4): 2.5118651
• Log P: 2.5118651
• 摩尔折射率: 78.0619 cm^3
• 极化性: 31.025288 Å^3
• 极化表面积: 29.54 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