(2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 200380
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: N1(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc3)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H35N3O6/c1-25(2,3)34-24(33)26-19(16-17-8-5-4-6-9-17)22(30)27-14-11-18(12-15-27)21(29)28-13-7-10-20(28)23(31)32/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,26,33)(H,31,32)/t19-,20-/m0/s1
• InChIKey: CMBXFSHNLCONEG-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-{1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164256290
• PubChem CID: 16399622

理论计算性质

• Acid pKa: 3.7540243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2727339
• LogD (pH = 7.4): -1.2635312
• Log P: 2.0193791
• 摩尔折射率: 124.9733 cm^3
• 极化性: 48.75699 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 8
• 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