(2S)-N-butyl-4-methyl-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}pentanamide

• ChemBase编号: 214528
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCC)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C29H34N4O3/c1-4-5-14-30-27(34)23(15-17(2)3)32-28(35)24-16-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(24)26/h6-13,17,23-24,26,31H,4-5,14-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,24-,26?/m0/s1
• InChIKey: QRKHJFAPDSIYQQ-OKHNBNEASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-butyl-4-methyl-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}pentanamide
• IUPAC传统名: (2S)-N-butyl-4-methyl-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}pentanamide

登记号

• PubChem SID: 164270438
• PubChem CID: 16405384

理论计算性质

• Acid pKa: 12.533702
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.0135207
• LogD (pH = 7.4): 4.013518
• Log P: 4.0135207
• 摩尔折射率: 139.4342 cm^3
• 极化性: 54.68832 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds