3,3-diethyl-1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}urea

• ChemBase编号: 448150
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(N(CC1=CCCN(C1)C)C[C@H]1NC(=O)CC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N(CC1=CCCN(C1)C)C[C@@H]1CCC(=O)N1)CC
• InChI: InChI=1S/C17H30N4O2/c1-4-20(5-2)17(23)21(13-15-8-9-16(22)18-15)12-14-7-6-10-19(3)11-14/h7,15H,4-6,8-13H2,1-3H3,(H,18,22)/t15-/m0/s1
• InChIKey: UFBDILIHFAMTOD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 3,3-diethyl-1-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}urea
• 别名: N,N-diethyl-N'-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N'-{[(2S)-5-oxopyrrolidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.72548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.784532
• LogD (pH = 7.4): -1.0104842
• Log P: -0.13119228
• 摩尔折射率: 93.0738 cm^3
• 极化性: 35.42612 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.97
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6