(2S)-N-butyl-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-phenylpropanamide

• ChemBase编号: 215060
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C32H32N4O3/c1-2-3-17-33-30(37)26(18-20-11-5-4-6-12-20)35-31(38)27-19-24-21-13-9-10-16-25(21)34-28(24)29-22-14-7-8-15-23(22)32(39)36(27)29/h4-16,26-27,29,34H,2-3,17-19H2,1H3,(H,33,37)(H,35,38)/t26-,27-,29?/m0/s1
• InChIKey: XRODBOHKUDIMJR-DARYULOESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-butyl-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-phenylpropanamide
• IUPAC传统名: (2S)-N-butyl-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-phenylpropanamide

登记号

• PubChem SID: 164270970
• PubChem CID: 16405704

理论计算性质

• Acid pKa: 12.42918
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.4157367
• LogD (pH = 7.4): 4.4157333
• Log P: 4.4157367
• 摩尔折射率: 150.3796 cm^3
• 极化性: 58.766445 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