(2S)-N-hexyl-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}propanamide

• ChemBase编号: 214506
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C28H32N4O3/c1-3-4-5-10-15-29-26(33)17(2)30-27(34)23-16-21-18-11-8-9-14-22(18)31-24(21)25-19-12-6-7-13-20(19)28(35)32(23)25/h6-9,11-14,17,23,25,31H,3-5,10,15-16H2,1-2H3,(H,29,33)(H,30,34)/t17-,23-,25?/m0/s1
• InChIKey: NGMRWZYNKVRILD-WBOWKOBNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-hexyl-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}propanamide
• IUPAC传统名: (2S)-N-hexyl-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}propanamide

登记号

• PubChem SID: 164270416
• PubChem CID: 16405379

理论计算性质

• Acid pKa: 12.552973
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6485476
• LogD (pH = 7.4): 3.648545
• Log P: 3.6485476
• 摩尔折射率: 134.9626 cm^3
• 极化性: 52.845226 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