(2S)-1-[(2S)-3-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}butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 213638
• 分子式: C29H30N4O5
• 平均质量: 514.5723
• 单一同位素质量: 514.22162008
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)C(C)C)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C29H30N4O5/c1-15(2)23(28(36)32-13-7-12-21(32)29(37)38)31-26(34)22-14-19-16-8-5-6-11-20(16)30-24(19)25-17-9-3-4-10-18(17)27(35)33(22)25/h3-6,8-11,15,21-23,25,30H,7,12-14H2,1-2H3,(H,31,34)(H,37,38)/t21-,22-,23-,25?/m0/s1
• InChIKey: VWUWNUTZUMIYFS-VMJHHUBKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-3-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}butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-3-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}butanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269548
• PubChem CID: 16405154

理论计算性质

• Acid pKa: 3.7670999
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.90844095
• LogD (pH = 7.4): -0.63476884
• Log P: 2.6424198
• 摩尔折射率: 139.1502 cm^3
• 极化性: 54.47981 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 5
• 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