(2S)-4-methyl-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)pentanamide

• ChemBase编号: 214292
• 分子式: C30H34N4O4
• 平均质量: 514.61536
• 单一同位素质量: 514.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCC2OCCC2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1CCCO1)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C30H34N4O4/c1-17(2)14-24(28(35)31-16-18-8-7-13-38-18)33-29(36)25-15-22-19-9-5-6-12-23(19)32-26(22)27-20-10-3-4-11-21(20)30(37)34(25)27/h3-6,9-12,17-18,24-25,27,32H,7-8,13-16H2,1-2H3,(H,31,35)(H,33,36)/t18?,24-,25-,27?/m0/s1
• InChIKey: KRFNIBVBZRNIBR-WIHAZQSJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-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)pentanamide
• IUPAC传统名: (2S)-4-methyl-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)pentanamide

登记号

• PubChem SID: 164270202
• PubChem CID: 16405326

理论计算性质

• Acid pKa: 12.437285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1082106
• LogD (pH = 7.4): 3.108207
• Log P: 3.1082106
• 摩尔折射率: 143.8153 cm^3
• 极化性: 56.489674 Å^3
• 极化表面积: 103.53 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