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

• ChemBase编号: 215345
• 分子式: C34H32N4O5
• 平均质量: 576.64168
• 单一同位素质量: 576.23727014
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)N2[C@@H](C(=O)O)CCC2)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N1CCC[C@@H]1C(=O)O)C
• InChI: InChI=1S/C34H32N4O5/c1-19(2)20-13-15-21(16-14-20)30-29-24(22-8-3-5-10-25(22)35-29)18-28-32(40)38(34(43)37(28)30)26-11-6-4-9-23(26)31(39)36-17-7-12-27(36)33(41)42/h3-6,8-11,13-16,19,27-28,30,35H,7,12,17-18H2,1-2H3,(H,41,42)/t27-,28+,30?/m1/s1
• InChIKey: RRWXSVSMTCNULZ-FBMPGHKGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271255
• PubChem CID: 16405948

理论计算性质

• Acid pKa: 3.1871202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7837496
• LogD (pH = 7.4): 1.6254644
• Log P: 5.07315
• 摩尔折射率: 159.9649 cm^3
• 极化性: 62.126377 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