N-[(3S,4R)-1-(3-fluoropyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 410591
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)c2c(F)cncc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccncc1F
• InChI: InChI=1S/C19H20FN3O3/c1-12(24)22-18-11-23(19(25)15-7-8-21-9-17(15)20)10-16(18)13-3-5-14(26-2)6-4-13/h3-9,16,18H,10-11H2,1-2H3,(H,22,24)/t16-,18+/m0/s1
• InChIKey: FECJDVPDXDLIDR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-fluoropyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-fluoropyridine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-fluoroisonicotinoyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.419996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62176
• LogD (pH = 7.4): 0.62178826
• Log P: 0.6217887
• 摩尔折射率: 93.9241 cm^3
• 极化性: 35.62204 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.94
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4