(2R)-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}pyrrolidine-2-carboxylic acid

• ChemBase编号: 215431
• 分子式: C31H25ClN4O5
• 平均质量: 569.007
• 单一同位素质量: 568.1513476
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N2[C@@H](C(=O)O)CCC2)cccc1
• Canonical SMILES: Clc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C31H25ClN4O5/c32-18-8-5-7-17(15-18)27-26-21(19-9-1-3-11-22(19)33-26)16-25-29(38)36(31(41)35(25)27)23-12-4-2-10-20(23)28(37)34-14-6-13-24(34)30(39)40/h1-5,7-12,15,24-25,27,33H,6,13-14,16H2,(H,39,40)/t24-,25+,27?/m1/s1
• InChIKey: OPUJUXSZNVCDHY-SDVJBAMBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-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}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-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}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164271341
• PubChem CID: 16406021

理论计算性质

• Acid pKa: 3.1871202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1427853
• LogD (pH = 7.4): 0.98449993
• Log P: 4.4321856
• 摩尔折射率: 150.5789 cm^3
• 极化性: 58.56805 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

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