[(1S,10R,11S,14E,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ylidene]hydrazine

• ChemBase编号: 173698
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(/C(=N/N)/CC2)C)OC
• Canonical SMILES: N/N=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
• InChI: InChI=1S/C19H26N2O/c1-19-10-9-15-14-6-4-13(22-2)11-12(14)3-5-16(15)17(19)7-8-18(19)21-20/h4,6,11,15-17H,3,5,7-10,20H2,1-2H3/b21-18+/t15-,16-,17+,19+/m1/s1
• InChIKey: SOXXAISJFSZAOS-FYRAELIKSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,10R,11S,14E,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-ylidene]hydrazine
• IUPAC传统名: [(1S,10R,11S,14E,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-ylidene]hydrazine
• 别名: 3-Methoxy-estra-1,3,5(10)-trien-17-one Hydrazone; 3-O-Methyl Estrone Hydrazone

登记号

• CAS号: 105663-60-3
• PubChem SID: 164229608
• PubChem CID: 71750342

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.159511
• LogD (pH = 7.4): 4.170961
• Log P: 4.1711087
• 摩尔折射率: 90.1059 cm^3
• 极化性: 34.765945 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M304715

17-Epiestriol intermediate.