(2S)-N-cyclopropyl-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}propanamide

• ChemBase编号: 214389
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NC2CC2)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C)NC1CC1
• InChI: InChI=1S/C25H24N4O3/c1-13(23(30)27-14-10-11-14)26-24(31)20-12-18-15-6-4-5-9-19(15)28-21(18)22-16-7-2-3-8-17(16)25(32)29(20)22/h2-9,13-14,20,22,28H,10-12H2,1H3,(H,26,31)(H,27,30)/t13-,20-,22?/m0/s1
• InChIKey: VMPZSFLGZUGSIO-RPGBRKHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopropyl-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}propanamide
• IUPAC传统名: (2S)-N-cyclopropyl-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}propanamide

登记号

• PubChem SID: 164270299
• PubChem CID: 16405348

理论计算性质

• Acid pKa: 12.380641
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9010758
• LogD (pH = 7.4): 1.9010719
• Log P: 1.901076
• 摩尔折射率: 119.0982 cm^3
• 极化性: 46.58884 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds