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

• ChemBase编号: 203871
• 分子式: C25H37FN4O5
• 平均质量: 492.5834832
• 单一同位素质量: 492.27479852
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C)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)Nc1ccc(cc1)F)C)C(C)C
• InChI: InChI=1S/C25H37FN4O5/c1-15(2)20(29-24(34)35-25(4,5)6)23(33)30-13-11-17(12-14-30)22(32)27-16(3)21(31)28-19-9-7-18(26)8-10-19/h7-10,15-17,20H,11-14H2,1-6H3,(H,27,32)(H,28,31)(H,29,34)/t16-,20-/m0/s1
• InChIKey: DXXQLYMJCMYACN-JXFKEZNVSA-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)-3-methyl-1-oxobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-1-(4-{[(1S)-1-[(4-fluorophenyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

登记号

• PubChem SID: 164259781
• PubChem CID: 16400980

理论计算性质

• Acid pKa: 11.990189
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5548859
• LogD (pH = 7.4): 2.5548763
• Log P: 2.5548863
• 摩尔折射率: 130.1545 cm^3
• 极化性: 49.85888 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds