tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

• ChemBase编号: 203397
• 分子式: C31H42N4O5
• 平均质量: 550.68898
• 单一同位素质量: 550.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C31H42N4O5/c1-6-22-12-14-25(15-13-22)33-27(36)21(2)32-28(37)24-16-18-35(19-17-24)29(38)26(20-23-10-8-7-9-11-23)34-30(39)40-31(3,4)5/h7-15,21,24,26H,6,16-20H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)/t21-,26-/m0/s1
• InChIKey: UEQVQIFCLNSIMR-LVXARBLLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-ethylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

登记号

• PubChem SID: 164259307
• PubChem CID: 16400719

理论计算性质

• Acid pKa: 12.503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.139005
• LogD (pH = 7.4): 4.1390023
• Log P: 4.1390057
• 摩尔折射率: 155.2037 cm^3
• 极化性: 59.629936 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 11
• 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