N-[(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 847494
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: [C@H]1([C@@H](NC(=O)CCO)CN(C1)CCOc1ccc(F)cc1)C1CC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCOc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c19-14-3-5-15(6-4-14)24-10-8-21-11-16(13-1-2-13)17(12-21)20-18(23)7-9-22/h3-6,13,16-17,22H,1-2,7-12H2,(H,20,23)/t16-,17+/m1/s1
• InChIKey: WTUFPNOVUUJHIG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(4-fluorophenoxy)ethyl]-3-pyrrolidinyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.168359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6995771
• LogD (pH = 7.4): 0.06250375
• Log P: 1.1139358
• 摩尔折射率: 88.8823 cm^3
• 极化性: 34.692738 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8