(2S)-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)-4-methylpentanoic acid

• ChemBase编号: 215469
• 分子式: C32H29ClN4O5
• 平均质量: 585.04946
• 单一同位素质量: 584.18264773
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CC(C)C)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C32H29ClN4O5/c1-17(2)14-24(31(40)41)35-29(38)21-11-4-6-13-25(21)37-30(39)26-16-22-20-10-3-5-12-23(20)34-27(22)28(36(26)32(37)42)18-8-7-9-19(33)15-18/h3-13,15,17,24,26,28,34H,14,16H2,1-2H3,(H,35,38)(H,40,41)/t24-,26-,28?/m0/s1
• InChIKey: BNTKYZQOQCVLRD-UAGNMQEFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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)-4-methylpentanoic acid
• IUPAC传统名: (2S)-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)-4-methylpentanoic acid

登记号

• PubChem SID: 164271379
• PubChem CID: 16406051

理论计算性质

• Acid pKa: 3.350329
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2786288
• LogD (pH = 7.4): 1.9986823
• Log P: 5.41363
• 摩尔折射率: 156.5634 cm^3
• 极化性: 61.12818 Å^3
• 极化表面积: 122.81 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

• 分类: Derivatives & analogs of Natural Compounds