(2S)-3-methyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]pentanoic acid

• ChemBase编号: 216263
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-5-13(3)17(19(28)24-18(20(29)30)14(4)6-2)25-22(31)27-12-11-26-16-10-8-7-9-15(16)23-21(26)27/h7-10,13-14,17-18H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,31)(H,29,30)/t13?,14?,17-,18-/m0/s1
• InChIKey: ZRDZGZVFKZGFQP-GNNGFNCTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}pentanamido]pentanoic acid

登记号

• PubChem SID: 164272173
• PubChem CID: 16406667

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4510592
• LogD (pH = 7.4): -0.10431368
• Log P: 3.0412886
• 摩尔折射率: 113.9909 cm^3
• 极化性: 45.61332 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.8040361

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds