N-[(3S,4R)-1-(3-fluoropyridin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 738055
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)c1c(F)cncc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ccncc1F
• InChI: InChI=1S/C18H20FN3O/c1-12-3-5-14(6-4-12)15-10-22(11-17(15)21-13(2)23)18-7-8-20-9-16(18)19/h3-9,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
• InChIKey: QBMGYPOIBDDZQU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-fluoropyridin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-fluoropyridin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-fluoro-4-pyridinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.83719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4317977
• LogD (pH = 7.4): 2.0694563
• Log P: 2.1029327
• 摩尔折射率: 88.0589 cm^3
• 极化性: 33.11181 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3