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

• ChemBase编号: 202821
• 分子式: C33H46N4O5
• 平均质量: 578.74214
• 单一同位素质量: 578.34682059
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)CC)C(C)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H46N4O5/c1-7-23-13-15-26(16-14-23)34-30(39)28(22(2)3)36-29(38)25-17-19-37(20-18-25)31(40)27(21-24-11-9-8-10-12-24)35-32(41)42-33(4,5)6/h8-16,22,25,27-28H,7,17-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t27-,28-/m0/s1
• InChIKey: DTWYSRGYILSCBZ-NSOVKSMOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258731
• PubChem CID: 16400376

理论计算性质

• Acid pKa: 12.475525
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.0264997
• LogD (pH = 7.4): 5.0264974
• Log P: 5.0265007
• 摩尔折射率: 164.1993 cm^3
• 极化性: 63.308796 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 12
• 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