1-{2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl}piperidine-4-carboxylic acid

• ChemBase编号: 214763
• 分子式: C35H34N4O5
• 平均质量: 590.66826
• 单一同位素质量: 590.25292021
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)N2CCC(C(=O)O)CC2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C35H34N4O5/c1-20(2)21-11-13-22(14-12-21)31-30-26(24-7-3-5-9-27(24)36-30)19-29-33(41)39(35(44)38(29)31)28-10-6-4-8-25(28)32(40)37-17-15-23(16-18-37)34(42)43/h3-14,20,23,29,31,36H,15-19H2,1-2H3,(H,42,43)/t29-,31?/m0/s1
• InChIKey: DWCKSBOSIIXYJK-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164270673
• PubChem CID: 16405441

理论计算性质

• Acid pKa: 3.856224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4025915
• LogD (pH = 7.4): 1.8148564
• Log P: 5.0505238
• 摩尔折射率: 164.9759 cm^3
• 极化性: 63.967236 Å^3
• 极化表面积: 114.02 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