(11S)-9-oxo-N-(4-phenylbutan-2-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: 212565
• 分子式: C29H27N3O2
• 平均质量: 449.54358
• 单一同位素质量: 449.21032712
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NC(CCc2ccccc2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CCc1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-18(15-16-19-9-3-2-4-10-19)30-28(33)25-17-23-20-11-7-8-14-24(20)31-26(23)27-21-12-5-6-13-22(21)29(34)32(25)27/h2-14,18,25,27,31H,15-17H2,1H3,(H,30,33)/t18?,25-,27?/m0/s1
• InChIKey: SOWNFUYKOJOTFG-DYDBGPTBSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-9-oxo-N-(4-phenylbutan-2-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-(4-phenylbutan-2-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: 164268475
• PubChem CID: 16404535

理论计算性质

• Acid pKa: 14.09686
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.846308
• LogD (pH = 7.4): 4.846308
• Log P: 4.846308
• 摩尔折射率: 132.977 cm^3
• 极化性: 52.060585 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 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