(2S)-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenyl-N-(2-phenylethyl)propanamide

• ChemBase编号: 214788
• 分子式: C36H32N4O3
• 平均质量: 568.66428
• 单一同位素质量: 568.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccccc2)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C36H32N4O3/c41-34(37-20-19-23-11-3-1-4-12-23)30(21-24-13-5-2-6-14-24)39-35(42)31-22-28-25-15-9-10-18-29(25)38-32(28)33-26-16-7-8-17-27(26)36(43)40(31)33/h1-18,30-31,33,38H,19-22H2,(H,37,41)(H,39,42)/t30-,31-,33?/m0/s1
• InChIKey: CEPNHHKTBHAQGH-KZNDPDLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(11S)-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-heptaen-11-yl]formamido}-3-phenyl-N-(2-phenylethyl)propanamide
• IUPAC传统名: (2S)-2-{[(11S)-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-heptaen-11-yl]formamido}-3-phenyl-N-(2-phenylethyl)propanamide

登记号

• PubChem SID: 164270698
• PubChem CID: 16405465

理论计算性质

• Acid pKa: 12.41564
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.104972
• LogD (pH = 7.4): 5.1049685
• Log P: 5.104972
• 摩尔折射率: 165.8736 cm^3
• 极化性: 64.69346 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds