(2R)-3-carbamoyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

• ChemBase编号: 213813
• 分子式: C22H36N4O7
• 平均质量: 468.54384
• 单一同位素质量: 468.25839951
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)N[C@H](CC(=O)N)C(=O)O)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H36N4O7/c1-22(2,3)33-21(32)26-10-4-5-16(26)19(29)24-12-13-6-8-14(9-7-13)18(28)25-15(20(30)31)11-17(23)27/h13-16H,4-12H2,1-3H3,(H2,23,27)(H,24,29)(H,25,28)(H,30,31)/t13-,14-,15-,16+/m1/s1
• InChIKey: TYNZHTWVPXSMLI-FPCVCCKLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-carbamoyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid
• IUPAC传统名: (2R)-3-carbamoyl-2-{[(1r,4r)-4-({[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}propanoic acid

登记号

• PubChem SID: 164269723
• PubChem CID: 16405209

理论计算性质

• Acid pKa: 3.881571
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6689531
• LogD (pH = 7.4): -3.2684903
• Log P: -0.045460638
• 摩尔折射率: 116.9182 cm^3
• 极化性: 46.015255 Å^3
• 极化表面积: 168.13 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