(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-(oxan-2-yl)-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene

• ChemBase编号: 174341
• 分子式: C31H48N2O3
• 平均质量: 496.72442
• 单一同位素质量: 496.36649341
• SMILES: C1[C@]2([C@H](Cc3c1cnn3C1OCCCC1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(OC1CCCCO1)C)C)C
• Canonical SMILES: C[C@]12Cc3cnn(c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)OC1CCCCO1)C)C1CCCCO1
• InChI: InChI=1S/C31H48N2O3/c1-29-19-21-20-32-33(27-8-4-6-16-34-27)26(21)18-22(29)10-11-23-24(29)12-14-30(2)25(23)13-15-31(30,3)36-28-9-5-7-17-35-28/h20,22-25,27-28H,4-19H2,1-3H3/t22-,23+,24-,25-,27?,28?,29-,30-,31-/m0/s1
• InChIKey: RNRLLOSHSJNDOB-DPYHJIMOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-(oxan-2-yl)-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene
• IUPAC传统名: (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-7-(oxan-2-yl)-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icosa-4(8),5-diene
• 别名: (5α,17β)-17-Methyl-17-[(tetrahydro-2H-pyran-2-yl)oxy]-N-tetrahydropyran-2'H-androst-2-eno[3,2-c]pyrazole; 17-Methyl-N-tetrahydropyran Prostanozol

登记号

• PubChem SID: 164230251
• PubChem CID: 71750611

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.2652206
• LogD (pH = 7.4): 6.265353
• Log P: 6.2653546
• 摩尔折射率: 153.2872 cm^3
• 极化性: 56.244217 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M330180

Prostanozol (P838700) derivative.