(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}propanamide

• ChemBase编号: 214217
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCc2ccc(cc2)OC)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C31H30N4O4/c1-18(29(36)32-16-15-19-11-13-20(39-2)14-12-19)33-30(37)26-17-24-21-7-5-6-10-25(21)34-27(24)28-22-8-3-4-9-23(22)31(38)35(26)28/h3-14,18,26,28,34H,15-17H2,1-2H3,(H,32,36)(H,33,37)/t18-,26-,28?/m0/s1
• InChIKey: IMDLEIHGAJGDEZ-QYPLAPCRSA-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}propanamide
• 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}propanamide

登记号

• PubChem SID: 164270127
• PubChem CID: 16405304

理论计算性质

• Acid pKa: 12.302362
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2909744
• LogD (pH = 7.4): 3.2909696
• Log P: 3.2909744
• 摩尔折射率: 147.7178 cm^3
• 极化性: 57.588715 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