N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 565646
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C)C1)C1CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C17H23FN2O2/c1-11(21)19-17-10-20(9-15(17)12-3-4-12)8-13-5-6-14(22-2)7-16(13)18/h5-7,12,15,17H,3-4,8-10H2,1-2H3,(H,19,21)/t15-,17+/m1/s1
• InChIKey: FFBWHKFUSGQAET-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-fluoro-4-methoxybenzyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.73127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55820066
• LogD (pH = 7.4): 1.14527
• Log P: 1.6169233
• 摩尔折射率: 83.0043 cm^3
• 极化性: 32.204536 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5