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]acetic acid

• ChemBase编号: 216581
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c12N(C(=O)N[C@H](C(=O)NCC(=O)O)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)NCC(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C18H23N5O4/c1-3-11(2)15(16(26)19-10-14(24)25)21-18(27)23-9-8-22-13-7-5-4-6-12(13)20-17(22)23/h4-7,11,15H,3,8-10H2,1-2H3,(H,19,26)(H,21,27)(H,24,25)/t11?,15-/m0/s1
• InChIKey: VQENLWAOLMDJHY-MHTVFEQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272491
• PubChem CID: 16406864

理论计算性质

• Acid pKa: 3.619719
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6358129
• LogD (pH = 7.4): -2.0822551
• Log P: 1.105862
• 摩尔折射率: 95.9004 cm^3
• 极化性: 38.27113 Å^3
• 极化表面积: 116.56 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