1-{2-[(15S)-10-(3-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}pyrrolidine-2-carboxylic acid

• ChemBase编号: 215430
• 分子式: C32H28N4O6
• 平均质量: 564.58792
• 单一同位素质量: 564.20088464
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)N2C(C(=O)O)CCC2)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C32H28N4O6/c1-42-19-9-6-8-18(16-19)28-27-22(20-10-2-4-12-23(20)33-27)17-26-30(38)36(32(41)35(26)28)24-13-5-3-11-21(24)29(37)34-15-7-14-25(34)31(39)40/h2-6,8-13,16,25-26,28,33H,7,14-15,17H2,1H3,(H,39,40)/t25?,26-,28?/m0/s1
• InChIKey: AEFNHJDBIBMLSP-CGVRRFLZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(15S)-10-(3-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}pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-{2-[(15S)-10-(3-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}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164271340
• PubChem CID: 17571673

理论计算性质

• Acid pKa: 3.1871202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3810693
• LogD (pH = 7.4): 0.222784
• Log P: 3.6704695
• 摩尔折射率: 152.2373 cm^3
• 极化性: 59.211582 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds