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

• ChemBase编号: 198473
• 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)NCc2ccc(cc2)C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C31H42N4O5/c1-21-11-13-24(14-12-21)20-32-27(36)22(2)33-28(37)25-15-17-35(18-16-25)29(38)26(19-23-9-7-6-8-10-23)34-30(39)40-31(3,4)5/h6-14,22,25-26H,15-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t22-,26-/m0/s1
• InChIKey: VOGOYZBRYAAJMC-NVQXNPDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254383
• PubChem CID: 16399184

理论计算性质

• Acid pKa: 12.592052
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4013412
• LogD (pH = 7.4): 3.401339
• Log P: 3.4013417
• 摩尔折射率: 153.6569 cm^3
• 极化性: 59.639812 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