2-[(2S)-4-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: 216725
• 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)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)N1CCn2c1nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C18H23N5O4/c1-11(2)9-13(16(26)19-10-15(24)25)21-18(27)23-8-7-22-14-6-4-3-5-12(14)20-17(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,19,26)(H,21,27)(H,24,25)/t13-/m0/s1
• InChIKey: RVLILLHLPRSZDV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-4-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)-4-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: 164272635
• PubChem CID: 8016297

理论计算性质

• Acid pKa: 3.61972
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7137665
• LogD (pH = 7.4): -2.160209
• Log P: 1.0279061
• 摩尔折射率: 95.9774 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