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

• ChemBase编号: 212728
• 分子式: C27H39N3O6
• 平均质量: 501.61506
• 单一同位素质量: 501.28388598
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@@H]2CC[C@@H](C(=O)N[C@H](C(=O)O)Cc3ccccc3)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H39N3O6/c1-27(2,3)36-26(35)30-15-7-10-22(30)24(32)28-17-19-11-13-20(14-12-19)23(31)29-21(25(33)34)16-18-8-5-4-6-9-18/h4-6,8-9,19-22H,7,10-17H2,1-3H3,(H,28,32)(H,29,31)(H,33,34)/t19-,20-,21-,22-/m0/s1
• InChIKey: VKAGXPJDNNXJEH-CMOCDZPBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268638
• PubChem CID: 16404624

理论计算性质

• Acid pKa: 4.1130075
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6582673
• LogD (pH = 7.4): -0.031108338
• Log P: 3.0596201
• 摩尔折射率: 133.6796 cm^3
• 极化性: 52.424046 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds