(11S)-9-oxo-N-propyl-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: 211175
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c1-2-11-23-21(26)18-12-16-13-7-5-6-10-17(13)24-19(16)20-14-8-3-4-9-15(14)22(27)25(18)20/h3-10,18,20,24H,2,11-12H2,1H3,(H,23,26)/t18-,20?/m0/s1
• InChIKey: KXHMNCKBXCICMY-LROBGIAVSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-9-oxo-N-propyl-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-propyl-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: 164267085
• PubChem CID: 16403708

理论计算性质

• Acid pKa: 14.097683
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8513608
• LogD (pH = 7.4): 2.8513606
• Log P: 2.8513608
• 摩尔折射率: 103.8622 cm^3
• 极化性: 40.594376 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 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