tert-butyl (2S)-2-(4-{[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

• ChemBase编号: 213479
• 分子式: C31H46N4O5
• 平均质量: 554.72074
• 单一同位素质量: 554.34682059
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)NC3CCCCC3)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)NC1CCCCC1
• InChI: InChI=1S/C31H46N4O5/c1-31(2,3)40-30(39)35-18-10-15-26(35)29(38)34-19-16-23(17-20-34)27(36)33-25(21-22-11-6-4-7-12-22)28(37)32-24-13-8-5-9-14-24/h4,6-7,11-12,23-26H,5,8-10,13-21H2,1-3H3,(H,32,37)(H,33,36)/t25-,26-/m0/s1
• InChIKey: OHEBXOMCFACOKL-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-(4-{[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-(4-{[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamoyl}piperidine-1-carbonyl)pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164269389
• PubChem CID: 16405071

理论计算性质

• Acid pKa: 12.653594
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2353828
• LogD (pH = 7.4): 3.2353811
• Log P: 3.2353833
• 摩尔折射率: 152.7064 cm^3
• 极化性: 59.72892 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 9
• 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