(3R,4R)-N-[(2-fluorophenyl)methyl]-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 586392
• 分子式: C17H26FN3O3
• 平均质量: 339.4050432
• 单一同位素质量: 339.19581993
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C17H26FN3O3/c1-20(6-7-22)9-14-10-21(11-15(14)12-23)17(24)19-8-13-4-2-3-5-16(13)18/h2-5,14-15,22-23H,6-12H2,1H3,(H,19,24)/t14-,15-/m1/s1
• InChIKey: IOMOOURQMJWBSG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(2-fluorophenyl)methyl]-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[(2-fluorophenyl)methyl]-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(2-fluorobenzyl)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.447463
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6610284
• LogD (pH = 7.4): -2.0663414
• Log P: -0.46148676
• 摩尔折射率: 90.8248 cm^3
• 极化性: 34.671406 Å^3
• 极化表面积: 76.04 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: -0.13
• LOG S: -2.87
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7