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

• ChemBase编号: 216591
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@@H](C(=O)O)Cc3ccccc3)CCn1c1c(n2)cccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C25H29N5O4/c31-22(27-20(23(32)33)17-18-9-3-1-4-10-18)13-5-2-8-14-26-25(34)30-16-15-29-21-12-7-6-11-19(21)28-24(29)30/h1,3-4,6-7,9-12,20H,2,5,8,13-17H2,(H,26,34)(H,27,31)(H,32,33)/t20-/m1/s1
• InChIKey: FGSUFNFKVIVYCH-HXUWFJFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272501
• PubChem CID: 16406871

理论计算性质

• Acid pKa: 4.134506
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6153265
• LogD (pH = 7.4): -0.079271786
• Log P: 3.0004141
• 摩尔折射率: 125.5792 cm^3
• 极化性: 49.669796 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