3-[(4-fluorophenyl)formamido]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]propanamide

• ChemBase编号: 477361
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1([C@@H](C[C@H](C1)NC(=O)CCNC(=O)c1ccc(cc1)F)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3/c1-20-9-13(8-14(20)10-21)19-15(22)6-7-18-16(23)11-2-4-12(17)5-3-11/h2-5,13-14,21H,6-10H2,1H3,(H,18,23)(H,19,22)/t13-,14+/m1/s1
• InChIKey: JZSCZAYQXHLUFO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]propanamide
• 别名: 4-fluoro-N-(3-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.3424015
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8561344
• LogD (pH = 7.4): -1.0872611
• Log P: -0.34149495
• 摩尔折射率: 84.3006 cm^3
• 极化性: 32.09537 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.12
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6