3,3-diethyl-1-{[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl}urea

• ChemBase编号: 469812
• 分子式: C16H30FN5O2
• 平均质量: 343.4401032
• 单一同位素质量: 343.23835345
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@@H](C[C@@H](C1)F)CNC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)NC[C@@H]1C[C@@H](CN1C(=O)N1CCN(CC1)C)F)CC
• InChI: InChI=1S/C16H30FN5O2/c1-4-20(5-2)15(23)18-11-14-10-13(17)12-22(14)16(24)21-8-6-19(3)7-9-21/h13-14H,4-12H2,1-3H3,(H,18,23)/t13-,14-/m0/s1
• InChIKey: QIXMQDJJRRFVEV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 3,3-diethyl-1-{[(2S,4S)-4-fluoro-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-yl]methyl}urea
• 别名: N,N-diethyl-N'-({(2S,4S)-4-fluoro-1-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidin-2-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 15.048665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9752724
• LogD (pH = 7.4): -0.6825454
• Log P: -0.563766
• 摩尔折射率: 90.9774 cm^3
• 极化性: 34.728405 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 4