(2S)-N-hexyl-4-(methylsulfanyl)-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}butanamide

• ChemBase编号: 215340
• 分子式: C30H36N4O3S
• 平均质量: 532.69684
• 单一同位素质量: 532.25081203
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CCSC
• InChI: InChI=1S/C30H36N4O3S/c1-3-4-5-10-16-31-28(35)24(15-17-38-2)33-29(36)25-18-22-19-11-8-9-14-23(19)32-26(22)27-20-12-6-7-13-21(20)30(37)34(25)27/h6-9,11-14,24-25,27,32H,3-5,10,15-18H2,1-2H3,(H,31,35)(H,33,36)/t24-,25-,27?/m0/s1
• InChIKey: YHMQTQSVEOMQTG-MVAOMIMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-hexyl-4-(methylsulfanyl)-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}butanamide
• IUPAC传统名: (2S)-N-hexyl-4-(methylsulfanyl)-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}butanamide

登记号

• PubChem SID: 164271250
• PubChem CID: 16405943

理论计算性质

• Acid pKa: 12.521342
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.299976
• LogD (pH = 7.4): 4.299973
• Log P: 4.2999763
• 摩尔折射率: 152.0513 cm^3
• 极化性: 59.589775 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds