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

• ChemBase编号: 216629
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c12N(C(=O)N[C@H](C(=O)NCC(=O)O)Cc3ccccc3)CCn1c1c(n2)cccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)N1CCn2c1nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C21H21N5O4/c27-18(28)13-22-19(29)16(12-14-6-2-1-3-7-14)24-21(30)26-11-10-25-17-9-5-4-8-15(17)23-20(25)26/h1-9,16H,10-13H2,(H,22,29)(H,24,30)(H,27,28)/t16-/m0/s1
• InChIKey: RTEHCXXYXNYRPO-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272539
• PubChem CID: 8016234

理论计算性质

• Acid pKa: 3.550295
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.38092464
• LogD (pH = 7.4): -1.7817304
• Log P: 1.4147832
• 摩尔折射率: 106.9228 cm^3
• 极化性: 42.31734 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