3,3-diethyl-1-{[(3S,4S)-3-hydroxy-1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl]methyl}urea

• ChemBase编号: 608630
• 分子式: C17H30N4O4
• 平均质量: 354.4445
• 单一同位素质量: 354.22670546
• SMILES: C(=O)(N1C[C@H]([C@H](CNC(=O)N(CC)CC)CC1)O)C(=O)N1CCCC1
• Canonical SMILES: CCN(C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)C(=O)N1CCCC1)CC
• InChI: InChI=1S/C17H30N4O4/c1-3-19(4-2)17(25)18-11-13-7-10-21(12-14(13)22)16(24)15(23)20-8-5-6-9-20/h13-14,22H,3-12H2,1-2H3,(H,18,25)/t13-,14+/m0/s1
• InChIKey: WFMRDEPHUKRZJO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{[(3S,4S)-3-hydroxy-1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl]methyl}urea
• IUPAC传统名: 3,3-diethyl-1-{[(3S,4S)-3-hydroxy-1-[2-oxo-2-(pyrrolidin-1-yl)acetyl]piperidin-4-yl]methyl}urea
• 别名: N,N-diethyl-N'-({(3S*,4S*)-3-hydroxy-1-[oxo(pyrrolidin-1-yl)acetyl]piperidin-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.42662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2924346
• LogD (pH = 7.4): -1.2924343
• Log P: -1.2924343
• 摩尔折射率: 94.0844 cm^3
• 极化性: 36.049866 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.02
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5