(2S)-3-carbamoyl-2-({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]phenyl}formamido)propanoic acid

• ChemBase编号: 215116
• 分子式: C30H24ClN5O6
• 平均质量: 585.99446
• 单一同位素质量: 585.14151119
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](CC(=O)N)C(=O)O)cccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H24ClN5O6/c31-16-7-5-6-15(12-16)26-25-19(17-8-1-3-10-20(17)33-25)13-23-28(39)36(30(42)35(23)26)22-11-4-2-9-18(22)27(38)34-21(29(40)41)14-24(32)37/h1-12,21,23,26,33H,13-14H2,(H2,32,37)(H,34,38)(H,40,41)/t21-,23-,26?/m0/s1
• InChIKey: FZBOMFGUINLERS-OYICLKKBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-carbamoyl-2-({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]phenyl}formamido)propanoic acid
• IUPAC传统名: (2S)-3-carbamoyl-2-({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]phenyl}formamido)propanoic acid

登记号

• PubChem SID: 164271026
• PubChem CID: 16405754

理论计算性质

• Acid pKa: 3.105009
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.34476948
• LogD (pH = 7.4): -0.7499536
• Log P: 2.7107654
• 摩尔折射率: 150.7474 cm^3
• 极化性: 58.705807 Å^3
• 极化表面积: 165.9 Å^2
• 可自由旋转的化学键: 7
• 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