(1S,2R,7R,10S,11S,14S,15S)-N-[2-(4-methoxyphenyl)propan-2-yl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-ene-14-carboxamide

• ChemBase编号: 128021
• 分子式: C29H40N2O3
• 平均质量: 464.6395
• 单一同位素质量: 464.30389315
• SMILES: O=C(NC(c1ccc(OC)cc1)(C)C)[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CC[C@H]1NC(=O)C=C[C@]31C)C
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C
• InChI: InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0/s1
• InChIKey: NAGKTIAFDQEFJI-DPMIIFTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,7R,10S,11S,14S,15S)-N-[2-(4-methoxyphenyl)propan-2-yl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-ene-14-carboxamide
• IUPAC传统名: (1S,2R,7R,10S,11S,14S,15S)-N-[2-(4-methoxyphenyl)propan-2-yl]-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-ene-14-carboxamide
• 别名: Lapisteride

登记号

• CAS号: 142139-60-4
• PubChem SID: 162222337
• PubChem CID: 9847295
• Chemspider ID: 8023009
• 美国药典/FDA物质标识码: T50SJ23G82
• 维基百科标题: Lapisteride

理论计算性质

• Acid pKa: 14.187036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2832904
• LogD (pH = 7.4): 4.283503
• Log P: 4.283506
• 摩尔折射率: 134.5232 cm^3
• 极化性: 52.617916 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Non-regulated