(11S)-9-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 211472
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC2CC(NC(C2)(C)C)(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C28H32N4O2/c1-27(2)14-16(15-28(3,4)31-27)29-25(33)22-13-20-17-9-7-8-12-21(17)30-23(20)24-18-10-5-6-11-19(18)26(34)32(22)24/h5-12,16,22,24,30-31H,13-15H2,1-4H3,(H,29,33)/t22-,24?/m0/s1
• InChIKey: WYWNIVVOBLWGKZ-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-9-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-9-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164267382
• PubChem CID: 16403889

理论计算性质

• Acid pKa: 14.099136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.22222401
• LogD (pH = 7.4): 0.21419027
• Log P: 3.010092
• 摩尔折射率: 132.86 cm^3
• 极化性: 52.451794 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds