(2S)-N-[2-(3-fluorophenyl)ethyl]-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}pentanamide

• ChemBase编号: 214635
• 分子式: C33H33FN4O3
• 平均质量: 552.6385232
• 单一同位素质量: 552.25366916
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2cc(F)ccc2)CC(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C33H33FN4O3/c1-19(2)16-27(31(39)35-15-14-20-8-7-9-21(34)17-20)37-32(40)28-18-25-22-10-5-6-13-26(22)36-29(25)30-23-11-3-4-12-24(23)33(41)38(28)30/h3-13,17,19,27-28,30,36H,14-16,18H2,1-2H3,(H,35,39)(H,37,40)/t27-,28-,30?/m0/s1
• InChIKey: BLVJRVFZASSPHT-SRBHEWTHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(3-fluorophenyl)ethyl]-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}pentanamide
• IUPAC传统名: (2S)-N-[2-(3-fluorophenyl)ethyl]-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}pentanamide

登记号

• PubChem SID: 164270545
• PubChem CID: 16405406

理论计算性质

• Acid pKa: 11.965232
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.8454576
• LogD (pH = 7.4): 4.8454475
• Log P: 4.845458
• 摩尔折射率: 155.1446 cm^3
• 极化性: 60.24439 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