1-{4-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]phenyl}imidazolidin-2-one

• ChemBase编号: 520816
• 分子式: C23H29FN4O2
• 平均质量: 412.5003632
• 单一同位素质量: 412.22745441
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1ccc(N2C(=O)NCC2)cc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H29FN4O2/c1-27-19(15-29)12-17(22(27)20-4-2-3-5-21(20)24)14-25-13-16-6-8-18(9-7-16)28-11-10-26-23(28)30/h2-9,17,19,22,25,29H,10-15H2,1H3,(H,26,30)/t17-,19+,22-/m1/s1
• InChIKey: KTVWSGBBBGPVQX-ZWCUEREDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[({[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}amino)methyl]phenyl}imidazolidin-2-one
• 别名: 1-{4-[({[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]methyl}amino)methyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.985737
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0155792
• LogD (pH = 7.4): -0.8746683
• Log P: 1.7329788
• 摩尔折射率: 114.9203 cm^3
• 极化性: 44.373394 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -3.27
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 7