(2S)-N-[2-(4-methoxyphenyl)ethyl]-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}-3-phenylpropanamide

• ChemBase编号: 213887
• 分子式: C37H34N4O4
• 平均质量: 598.69026
• 单一同位素质量: 598.25800559
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C37H34N4O4/c1-45-25-17-15-23(16-18-25)19-20-38-35(42)31(21-24-9-3-2-4-10-24)40-36(43)32-22-29-26-11-7-8-14-30(26)39-33(29)34-27-12-5-6-13-28(27)37(44)41(32)34/h2-18,31-32,34,39H,19-22H2,1H3,(H,38,42)(H,40,43)/t31-,32-,34?/m0/s1
• InChIKey: GSZCSHPFOGADSM-QKZQDKRESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-methoxyphenyl)ethyl]-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}-3-phenylpropanamide
• IUPAC传统名: (2S)-N-[2-(4-methoxyphenyl)ethyl]-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}-3-phenylpropanamide

登记号

• PubChem SID: 164269797
• PubChem CID: 16405228

理论计算性质

• Acid pKa: 12.262972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.947301
• LogD (pH = 7.4): 4.9472957
• Log P: 4.947301
• 摩尔折射率: 172.3368 cm^3
• 极化性: 67.19536 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 9
• 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