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

• ChemBase编号: 207216
• 分子式: C27H42N4O5
• 平均质量: 502.64618
• 单一同位素质量: 502.31552046
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NC(c2ccccc2)C)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)NC(c1ccccc1)C)C)C(C)C
• InChI: InChI=1S/C27H42N4O5/c1-17(2)22(30-26(35)36-27(5,6)7)25(34)31-15-13-21(14-16-31)24(33)29-19(4)23(32)28-18(3)20-11-9-8-10-12-20/h8-12,17-19,21-22H,13-16H2,1-7H3,(H,28,32)(H,29,33)(H,30,35)/t18?,19-,22-/m0/s1
• InChIKey: RMLQDOVGEFRCIP-MLLWHUAMSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S)-3-methyl-1-oxo-1-(4-{[(1S)-1-[(1-phenylethyl)carbamoyl]ethyl]carbamoyl}piperidin-1-yl)butan-2-yl]carbamate

登记号

• PubChem SID: 164263126
• PubChem CID: 16401796

理论计算性质

• Acid pKa: 12.702378
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5356638
• LogD (pH = 7.4): 2.5356622
• Log P: 2.535664
• 摩尔折射率: 137.4111 cm^3
• 极化性: 53.821922 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds