(2S)-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide

• ChemBase编号: 208517
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccc(Cl)cc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C27H29ClN4O3/c1-16(2)22(24(33)29-14-12-17-8-10-18(28)11-9-17)32-25(34)27(3)23-20(13-15-31(27)26(32)35)19-6-4-5-7-21(19)30-23/h4-11,16,22,30H,12-15H2,1-3H3,(H,29,33)/t22-,27-/m0/s1
• InChIKey: DEGRHCBWLSVNHB-CUNXSJBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide
• IUPAC传统名: (2S)-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]butanamide

登记号

• PubChem SID: 164264427
• PubChem CID: 16402289

理论计算性质

• Acid pKa: 14.591419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3931336
• LogD (pH = 7.4): 4.3931336
• Log P: 4.3931336
• 摩尔折射率: 134.6497 cm^3
• 极化性: 53.086445 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds