(11S)-N-(3-methylbutyl)-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: 211405
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(CCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H25N3O2/c1-14(2)11-12-25-23(28)20-13-18-15-7-5-6-10-19(15)26-21(18)22-16-8-3-4-9-17(16)24(29)27(20)22/h3-10,14,20,22,26H,11-13H2,1-2H3,(H,25,28)/t20-,22?/m0/s1
• InChIKey: FGAZKNHZUPTQHS-AIBWNMTMSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-(3-methylbutyl)-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-(3-methylbutyl)-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: 164267315
• PubChem CID: 16403847

理论计算性质

• Acid pKa: 14.102213
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5829484
• LogD (pH = 7.4): 3.5829484
• Log P: 3.5829484
• 摩尔折射率: 113.0118 cm^3
• 极化性: 44.28353 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 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