(2S)-N-[2-(2,4-dichlorophenyl)ethyl]-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]propanamide

• ChemBase编号: 202290
• 分子式: C25H24Cl2N4O3
• 平均质量: 499.38906
• 单一同位素质量: 498.12254601
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1c(cc(cc1)Cl)Cl)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H24Cl2N4O3/c1-14(22(32)28-11-9-15-7-8-16(26)13-19(15)27)31-23(33)25(2)21-18(10-12-30(25)24(31)34)17-5-3-4-6-20(17)29-21/h3-8,13-14,29H,9-12H2,1-2H3,(H,28,32)/t14-,25-/m0/s1
• InChIKey: LZECHPMLZQBWAY-SXBQZSJRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-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]propanamide
• IUPAC传统名: (2S)-N-[2-(2,4-dichlorophenyl)ethyl]-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]propanamide

登记号

• PubChem SID: 164258200
• PubChem CID: 16400071

理论计算性质

• Acid pKa: 14.090174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.109683
• LogD (pH = 7.4): 4.109683
• Log P: 4.109683
• 摩尔折射率: 130.4589 cm^3
• 极化性: 51.298756 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds