(10S,11S,14R,15S,17R)-17-[4-(dimethylamino)phenyl]-14-(2-methoxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-14-yl acetate

• ChemBase编号: 129740
• 分子式: C31H39NO5
• 平均质量: 505.64506
• 单一同位素质量: 505.28282335
• SMILES: O=C1C=C2C(=C3[C@@H](c4ccc(N(C)C)cc4)C[C@@]4([C@@](OC(=O)C)(C(=O)COC)CC[C@H]4[C@@H]3CC2)C)CC1
• Canonical SMILES: COCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)OC(=O)C
• InChI: InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
• InChIKey: JVBGZFRPTRKSBB-MJBQOYBXSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11S,14R,15S,17R)-17-[4-(dimethylamino)phenyl]-14-(2-methoxyacetyl)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-14-yl acetate
• IUPAC传统名: telapristone
• 别名: CDB-4124; 17α-Acetoxy-21-methoxy-11β-[4-''N'',''N''-dimethylaminophenyl]-19-norpregna-4,9-diene-3,20-dione); Telapristone

登记号

• CAS号: 198414-31-2
• PubChem SID: 162224029
• PubChem CID: 9806190
• Chemspider ID: 7981950
• 美国药典/FDA物质标识码: 1K9EYK92PQ
• 维基百科标题: Telapristone

理论计算性质

• Acid pKa: 18.898096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3525953
• LogD (pH = 7.4): 4.446428
• Log P: 4.447766
• 摩尔折射率: 144.8907 cm^3
• 极化性: 55.710876 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

药理学性质

• 法定药品分级: Investigational