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

• ChemBase编号: 202239
• 分子式: C30H36FN5O5
• 平均质量: 565.6357432
• 单一同位素质量: 565.2700475
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1ccc(F)cc1)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)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H36FN5O5/c1-30(2,3)41-29(40)33-18-26(37)36-14-12-19(13-15-36)27(38)35-25(28(39)34-22-10-8-21(31)9-11-22)16-20-17-32-24-7-5-4-6-23(20)24/h4-11,17,19,25,32H,12-16,18H2,1-3H3,(H,33,40)(H,34,39)(H,35,38)/t25-/m0/s1
• InChIKey: FOLLZYYVVXVPAD-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258149
• PubChem CID: 16400038

理论计算性质

• Acid pKa: 11.928701
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.8537147
• LogD (pH = 7.4): 2.8537037
• Log P: 2.8537152
• 摩尔折射率: 152.3705 cm^3
• 极化性: 59.057644 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