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

• ChemBase编号: 705672
• 分子式: C18H20F2N2O2
• 平均质量: 334.3604064
• 单一同位素质量: 334.14928433
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2/c1-11-3-6-18(24-11)15-9-22(10-17(15)21-12(2)23)8-13-4-5-14(19)7-16(13)20/h3-7,15,17H,8-10H2,1-2H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: BAIYPZMCVOZCJF-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.949837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47619963
• LogD (pH = 7.4): 1.9475067
• Log P: 2.1482184
• 摩尔折射率: 86.8389 cm^3
• 极化性: 32.83148 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4