1-{2-[(15S)-10-(4-methoxyphenyl)-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: 214948
• 分子式: C33H30N4O6
• 平均质量: 578.6145
• 单一同位素质量: 578.2165347
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N2CCC(C(=O)O)CC2)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C33H30N4O6/c1-43-21-12-10-19(11-13-21)29-28-24(22-6-2-4-8-25(22)34-28)18-27-31(39)37(33(42)36(27)29)26-9-5-3-7-23(26)30(38)35-16-14-20(15-17-35)32(40)41/h2-13,20,27,29,34H,14-18H2,1H3,(H,40,41)/t27-,29?/m0/s1
• InChIKey: XKOGKUUHPBUVBF-BVOOQYFDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(15S)-10-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 164270858
• PubChem CID: 16405608

理论计算性质

• Acid pKa: 3.856224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.999911
• LogD (pH = 7.4): 0.412176
• Log P: 3.6478431
• 摩尔折射率: 157.2483 cm^3
• 极化性: 61.0501 Å^3
• 极化表面积: 123.25 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