(2'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-14'-carbonitrile

• ChemBase编号: 182224
• 分子式: C22H31NO2
• 平均质量: 341.48704
• 单一同位素质量: 341.23547924
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1C#N)C)CC1(OCCO1)CC2)C
• Canonical SMILES: N#CC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC1(C2)OCCO1
• InChI: InChI=1S/C22H31NO2/c1-20-8-7-19-17(18(20)6-4-16(20)14-23)5-3-15-13-22(24-11-12-25-22)10-9-21(15,19)2/h3,16-19H,4-13H2,1-2H3/t16?,17?,18?,19?,20-,21+/m1/s1
• InChIKey: FUZCPLHZMKOTCW-GLRVTRSHSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile
• IUPAC传统名: (2'R,15'S)-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-7'-ene-14'-carbonitrile

登记号

• PubChem SID: 164238134
• PubChem CID: 16395392

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7773228
• LogD (pH = 7.4): 3.7773228
• Log P: 3.7773228
• 摩尔折射率: 98.4064 cm^3
• 极化性: 38.588593 Å^3
• 极化表面积: 42.25 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: Rare Derivatives of Natural Compounds