(2S)-4-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: 216403
• 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)CC(C)C)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-5-14(4)18(19(28)23-16(20(29)30)12-13(2)3)25-22(31)27-11-10-26-17-9-7-6-8-15(17)24-21(26)27/h6-9,13-14,16,18H,5,10-12H2,1-4H3,(H,23,28)(H,25,31)(H,29,30)/t14?,16-,18-/m0/s1
• InChIKey: XXAATMWWTYYOLI-CMTKHDEESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-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)-4-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: 164272313
• PubChem CID: 16406754

理论计算性质

• Acid pKa: 3.8076234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3766754
• LogD (pH = 7.4): -0.1805851
• Log P: 2.9638677
• 摩尔折射率: 114.0679 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds