N-[(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 793274
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: N1(c2ncc(cc2F)Cl)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)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H19ClFN3O2/c1-11(24)22-17-10-23(18-16(20)7-13(19)8-21-18)9-15(17)12-3-5-14(25-2)6-4-12/h3-8,15,17H,9-10H2,1-2H3,(H,22,24)/t15-,17+/m0/s1
• InChIKey: NCRORWAWDMZLPX-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.978737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6301904
• LogD (pH = 7.4): 2.6303403
• Log P: 2.6303422
• 摩尔折射率: 94.5992 cm^3
• 极化性: 35.810783 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4