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

• ChemBase编号: 203606
• 分子式: C31H39N5O5
• 平均质量: 561.67186
• 单一同位素质量: 561.29511937
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(cc1)C)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H39N5O5/c1-20-9-11-23(12-10-20)34-29(39)26(17-22-18-32-25-8-6-5-7-24(22)25)35-28(38)21-13-15-36(16-14-21)27(37)19-33-30(40)41-31(2,3)4/h5-12,18,21,26,32H,13-17,19H2,1-4H3,(H,33,40)(H,34,39)(H,35,38)/t26-/m0/s1
• InChIKey: UMWMGHMFFNFXNI-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259516
• PubChem CID: 16400822

理论计算性质

• Acid pKa: 12.498626
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 3.2244344
• LogD (pH = 7.4): 3.2244315
• Log P: 3.2244346
• 摩尔折射率: 157.1953 cm^3
• 极化性: 61.139973 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