methyl N-[(3S,5S)-5-{[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate

• ChemBase编号: 437384
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: N1([C@H](C(=O)NCc2c(F)cccc2)C[C@@H](C1)NC(=O)OC)C
• Canonical SMILES: COC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C15H20FN3O3/c1-19-9-11(18-15(21)22-2)7-13(19)14(20)17-8-10-5-3-4-6-12(10)16/h3-6,11,13H,7-9H2,1-2H3,(H,17,20)(H,18,21)/t11-,13-/m0/s1
• InChIKey: FBPPNNXCNXINGG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(3S,5S)-5-{[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• IUPAC传统名: methyl N-[(3S,5S)-5-{[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• 别名: methyl ((3S,5S)-5-{[(2-fluorobenzyl)amino]carbonyl}-1-methylpyrrolidin-3-yl)carbamate

理论计算性质

JChem

• Acid pKa: 13.684571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24249946
• LogD (pH = 7.4): 0.7071017
• Log P: 0.7533734
• 摩尔折射率: 78.9497 cm^3
• 极化性: 30.541353 Å^3
• 极化表面积: 70.67 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: 0.59
• LOG S: -1.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5