(2S)-N-cyclohexyl-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: 215298
• 分子式: C30H34N4O3S
• 平均质量: 530.68096
• 单一同位素质量: 530.23516197
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CCCCC2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NC1CCCCC1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C30H34N4O3S/c1-38-16-15-24(28(35)31-18-9-3-2-4-10-18)33-29(36)25-17-22-19-11-7-8-14-23(19)32-26(22)27-20-12-5-6-13-21(20)30(37)34(25)27/h5-8,11-14,18,24-25,27,32H,2-4,9-10,15-17H2,1H3,(H,31,35)(H,33,36)/t24-,25-,27?/m0/s1
• InChIKey: BSCFZVNXPBRJSY-MVAOMIMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclohexyl-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-cyclohexyl-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: 164271208
• PubChem CID: 16405904

理论计算性质

• Acid pKa: 12.462555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8862102
• LogD (pH = 7.4): 3.8862069
• Log P: 3.8862102
• 摩尔折射率: 149.9899 cm^3
• 极化性: 58.859173 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 7
• 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