(2R,17S,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

• ChemBase编号: 189482
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: [C@@]12(C(=Cc3c(C2)cno3)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=Cc3c(C[C@]12C)cno3
• InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16?,17?,18?,20-,21-,22+/m0/s1
• InChIKey: POZRVZJJTULAOH-GMTJQTPWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,17S,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,9-trien-17-ol
• IUPAC传统名: (2R,17S,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5,9-trien-17-ol

登记号

• PubChem SID: 164245392
• PubChem CID: 16397335

理论计算性质

• Acid pKa: 17.594933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4620798
• LogD (pH = 7.4): 3.4620821
• Log P: 3.4620821
• 摩尔折射率: 98.5352 cm^3
• 极化性: 37.660843 Å^3
• 极化表面积: 46.26 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