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

• ChemBase编号: 203584
• 分子式: C20H36N4O5
• 平均质量: 412.52364
• 单一同位素质量: 412.26857027
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N)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)N)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H36N4O5/c1-12(2)11-15(23-19(28)29-20(4,5)6)18(27)24-9-7-14(8-10-24)17(26)22-13(3)16(21)25/h12-15H,7-11H2,1-6H3,(H2,21,25)(H,22,26)(H,23,28)/t13-,15-/m0/s1
• InChIKey: IEOKYSJERLIWTJ-ZFWWWQNUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259494
• PubChem CID: 7091510

理论计算性质

• Acid pKa: 12.405862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.53755444
• LogD (pH = 7.4): 0.537551
• Log P: 0.5375548
• 摩尔折射率: 108.161 cm^3
• 极化性: 42.44558 Å^3
• 极化表面积: 130.83 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