(11S)-N-cyclohexyl-9-oxo-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: 212433
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC2CCCCC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NC1CCCCC1
• InChI: InChI=1S/C25H25N3O2/c29-24(26-15-8-2-1-3-9-15)21-14-19-16-10-6-7-13-20(16)27-22(19)23-17-11-4-5-12-18(17)25(30)28(21)23/h4-7,10-13,15,21,23,27H,1-3,8-9,14H2,(H,26,29)/t21-,23?/m0/s1
• InChIKey: HXVRWQIBTABCIW-BBQAJUCSSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-cyclohexyl-9-oxo-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)-N-cyclohexyl-9-oxo-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: 164268343
• PubChem CID: 16404455

理论计算性质

• Acid pKa: 14.09259
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7713008
• LogD (pH = 7.4): 3.7713008
• Log P: 3.771301
• 摩尔折射率: 115.6038 cm^3
• 极化性: 45.393734 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds