tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate

• ChemBase编号: 204185
• 分子式: C32H41N5O5
• 平均质量: 575.69844
• 单一同位素质量: 575.31076944
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(cc2)C)C)CC1)NC(=O)OC(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)Nc1ccc(cc1)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H41N5O5/c1-20-10-12-24(13-11-20)35-28(38)21(2)34-29(39)22-14-16-37(17-15-22)30(40)27(36-31(41)42-32(3,4)5)18-23-19-33-26-9-7-6-8-25(23)26/h6-13,19,21-22,27,33H,14-18H2,1-5H3,(H,34,39)(H,35,38)(H,36,41)/t21-,27-/m0/s1
• InChIKey: GPUADFFMIGKZHN-IDISGSTGSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-{[(1S)-1-[(4-methylphenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-1-oxopropan-2-yl]carbamate

登记号

• PubChem SID: 164260095
• PubChem CID: 16401076

理论计算性质

• Acid pKa: 12.554266
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.7931986
• LogD (pH = 7.4): 3.7931962
• Log P: 3.7931988
• 摩尔折射率: 161.6892 cm^3
• 极化性: 62.98044 Å^3
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 10
• 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