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

• ChemBase编号: 199531
• 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)NCc2ccc(cc2)C)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• 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)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C33H46N4O5/c1-22(2)28(36-32(41)42-33(4,5)6)31(40)37-18-16-26(17-19-37)29(38)35-27(20-24-10-8-7-9-11-24)30(39)34-21-25-14-12-23(3)13-15-25/h7-15,22,26-28H,16-21H2,1-6H3,(H,34,39)(H,35,38)(H,36,41)/t27-,28-/m0/s1
• InChIKey: WQEBEVCPWIKAII-NSOVKSMOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-3-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-1-oxobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-3-methyl-1-(4-{[(1S)-1-{[(4-methylphenyl)methyl]carbamoyl}-2-phenylethyl]carbamoyl}piperidin-1-yl)-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164255441
• PubChem CID: 16399421

理论计算性质

• Acid pKa: 12.644355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2888365
• LogD (pH = 7.4): 4.2888346
• Log P: 4.288837
• 摩尔折射率: 162.6525 cm^3
• 极化性: 63.31871 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