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

• ChemBase编号: 606159
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: N1(C(=O)c2cc(c(cc2)F)OC)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)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H23FN2O4/c1-13(25)23-19-12-24(11-17(19)14-4-7-16(27-2)8-5-14)21(26)15-6-9-18(22)20(10-15)28-3/h4-10,17,19H,11-12H2,1-3H3,(H,23,25)/t17-,19+/m0/s1
• InChIKey: BQOSXKQUMMFODD-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.561824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6817896
• LogD (pH = 7.4): 1.6817898
• Log P: 1.6817899
• 摩尔折射率: 102.5442 cm^3
• 极化性: 39.024803 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.87
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5