2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanamido]acetic acid

• ChemBase编号: 211961
• 分子式: C20H25N3O7
• 平均质量: 419.4284
• 单一同位素质量: 419.16925016
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)C1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H25N3O7/c1-11(2)18(20(28)21-9-17(25)26)22-19(27)12-7-16(24)23(10-12)13-3-4-14-15(8-13)30-6-5-29-14/h3-4,8,11-12,18H,5-7,9-10H2,1-2H3,(H,21,28)(H,22,27)(H,25,26)/t12?,18-/m0/s1
• InChIKey: XZNAUBWSJRQWFZ-ZJFPTPTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanamido]acetic acid
• IUPAC传统名: [(2S)-2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]formamido}-3-methylbutanamido]acetic acid

登记号

• PubChem SID: 164267871
• PubChem CID: 16404174

理论计算性质

• Acid pKa: 3.9172285
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.149592
• LogD (pH = 7.4): -3.7651105
• Log P: -0.5604973
• 摩尔折射率: 103.072 cm^3
• 极化性: 40.308067 Å^3
• 极化表面积: 134.27 Å^2
• 可自由旋转的化学键: 7
• 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