(1S,2R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadeca-3,7-diene-14-carboxamide

• ChemBase编号: 165641
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C1=CC(=O)NC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1C(=O)NC(C)(C)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)NC(C)(C)C)C)N1)C
• InChI: InChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h9,11,13-17H,6-8,10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,22-,23+/m0/s1
• InChIKey: LNFKNSWOVCPIGC-FIIPNDBVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,7-diene-14-carboxamide
• IUPAC传统名: (1S,2R,10S,11S,14S,15S)-N-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,7-diene-14-carboxamide
• 别名: 5,6-Dehydro Finasteride

登记号

• PubChem SID: 162259774
• PubChem CID: 58630855

理论计算性质

• Acid pKa: 13.205082
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7412338
• LogD (pH = 7.4): 2.7412546
• Log P: 2.7412555
• 摩尔折射率: 109.6894 cm^3
• 极化性: 42.108932 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: >271°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D229655

Finasteride (F342000) impurity.