1-{2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-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: 214917
• 分子式: C32H27ClN4O5
• 平均质量: 583.03358
• 单一同位素质量: 582.16699766
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N2CCC(C(=O)O)CC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C32H27ClN4O5/c33-20-7-5-6-19(16-20)28-27-23(21-8-1-3-10-24(21)34-27)17-26-30(39)37(32(42)36(26)28)25-11-4-2-9-22(25)29(38)35-14-12-18(13-15-35)31(40)41/h1-11,16,18,26,28,34H,12-15,17H2,(H,40,41)/t26-,28?/m0/s1
• InChIKey: CBXGQKNSTJDJQF-QODXOHEASA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(15S)-10-(3-chlorophenyl)-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
• IUPAC传统名: 1-{2-[(15S)-10-(3-chlorophenyl)-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: 164270827
• PubChem CID: 16405579

理论计算性质

• Acid pKa: 3.856224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.761627
• LogD (pH = 7.4): 1.1738919
• Log P: 4.4095592
• 摩尔折射率: 155.5899 cm^3
• 极化性: 60.405293 Å^3
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 4
• 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