(2S)-4-methyl-2-[6-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]pentanoic acid

• ChemBase编号: 216731
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C22H31N5O4/c1-15(2)14-17(20(29)30)24-19(28)10-4-3-7-11-23-22(31)27-13-12-26-18-9-6-5-8-16(18)25-21(26)27/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3,(H,23,31)(H,24,28)(H,29,30)/t17-/m0/s1
• InChIKey: VZVRRRQBKQFQOB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[6-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-(6-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}hexanamido)pentanoic acid

登记号

• PubChem SID: 164272641
• PubChem CID: 8016301

理论计算性质

• Acid pKa: 4.2755284
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3476454
• LogD (pH = 7.4): -0.38468438
• Log P: 2.598198
• 摩尔折射率: 114.6338 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: 10
• 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