tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

• ChemBase编号: 200491
• 分子式: C26H39FN4O5
• 平均质量: 506.6100632
• 单一同位素质量: 506.29044859
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)F)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H39FN4O5/c1-16(2)15-21(30-25(35)36-26(4,5)6)24(34)31-13-11-18(12-14-31)23(33)28-17(3)22(32)29-20-9-7-19(27)8-10-20/h7-10,16-18,21H,11-15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)/t17-,21-/m0/s1
• InChIKey: MDTPKYKICLONLN-UWJYYQICSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256401
• PubChem CID: 16399649

理论计算性质

• Acid pKa: 11.8394165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9215007
• LogD (pH = 7.4): 2.9214873
• Log P: 2.9215012
• 摩尔折射率: 134.8325 cm^3
• 极化性: 51.689545 Å^3
• 极化表面积: 116.84 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