(2S)-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}-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 215757
• 分子式: C29H32N4O4S
• 平均质量: 532.65378
• 单一同位素质量: 532.21442652
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCC2OCCC2)CCSC)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1CCCO1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C29H32N4O4S/c1-38-14-12-23(27(34)30-16-17-7-6-13-37-17)32-28(35)24-15-21-18-8-4-5-11-22(18)31-25(21)26-19-9-2-3-10-20(19)29(36)33(24)26/h2-5,8-11,17,23-24,26,31H,6-7,12-16H2,1H3,(H,30,34)(H,32,35)/t17?,23-,24-,26?/m0/s1
• InChIKey: VFAWLHPUAWSITG-XOWRHKRNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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}-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: (2S)-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}-N-(oxolan-2-ylmethyl)butanamide

登记号

• PubChem SID: 164271667
• PubChem CID: 16406314

理论计算性质

• Acid pKa: 12.371774
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5055287
• LogD (pH = 7.4): 2.5055246
• Log P: 2.505529
• 摩尔折射率: 147.2304 cm^3
• 极化性: 57.709896 Å^3
• 极化表面积: 103.53 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