(2R)-2-({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]phenyl}formamido)propanoic acid

• ChemBase编号: 215639
• 分子式: C32H30N4O5
• 平均质量: 550.6044
• 单一同位素质量: 550.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](C(=O)O)C)cccc1
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C32H30N4O5/c1-17(2)19-12-14-20(15-13-19)28-27-23(21-8-4-6-10-24(21)34-27)16-26-30(38)36(32(41)35(26)28)25-11-7-5-9-22(25)29(37)33-18(3)31(39)40/h4-15,17-18,26,28,34H,16H2,1-3H3,(H,33,37)(H,39,40)/t18-,26+,28?/m1/s1
• InChIKey: KFLSBOWSGYHNDA-CFMBMTDQSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({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]phenyl}formamido)propanoic acid
• IUPAC传统名: (2R)-2-({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]phenyl}formamido)propanoic acid

登记号

• PubChem SID: 164271549
• PubChem CID: 16406208

理论计算性质

• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 3.1301446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4578488
• LogD (pH = 7.4): 1.3435376
• Log P: 4.800484
• 摩尔折射率: 152.2758 cm^3
• 极化性: 59.17236 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds