N-[(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 319564
• 分子式: C18H20ClFN2O2
• 平均质量: 350.8150032
• 单一同位素质量: 350.11973379
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H20ClFN2O2/c1-11-3-6-18(24-11)14-9-22(10-17(14)21-12(2)23)8-13-4-5-16(20)15(19)7-13/h3-7,14,17H,8-10H2,1-2H3,(H,21,23)/t14-,17-/m1/s1
• InChIKey: SCNJMSJYSNPFDD-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-chloro-4-fluorobenzyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.86275464
• LogD (pH = 7.4): 2.378537
• Log P: 2.609561
• 摩尔折射率: 91.4273 cm^3
• 极化性: 35.043297 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.950692
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1