(2S)-N-[(4-methylphenyl)methyl]-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: 215409
• 分子式: C32H32N4O3S
• 平均质量: 552.68648
• 单一同位素质量: 552.2195119
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C32H32N4O3S/c1-19-11-13-20(14-12-19)18-33-30(37)26(15-16-40-2)35-31(38)27-17-24-21-7-5-6-10-25(21)34-28(24)29-22-8-3-4-9-23(22)32(39)36(27)29/h3-14,26-27,29,34H,15-18H2,1-2H3,(H,33,37)(H,35,38)/t26-,27-,29?/m0/s1
• InChIKey: NMKJUIHPJMMBRO-DARYULOESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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: 164271319
• PubChem CID: 16406005

理论计算性质

• Acid pKa: 12.4507
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.3248343
• LogD (pH = 7.4): 4.324831
• Log P: 4.3248343
• 摩尔折射率: 158.6295 cm^3
• 极化性: 61.74279 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

• 分类: Derivatives & analogs of Natural Compounds