N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 378712
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)C(C)C)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-11(2)14-9-20(10-16(14)19-12(3)21)8-13-5-6-15(18)17(7-13)22-4/h5-7,11,14,16H,8-10H2,1-4H3,(H,19,21)/t14-,16+/m0/s1
• InChIKey: SJPHPGZWQYCGPZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(4-fluoro-3-methoxybenzyl)-4-isopropylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.99696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34294474
• LogD (pH = 7.4): 1.4155921
• Log P: 2.0806491
• 摩尔折射率: 84.8065 cm^3
• 极化性: 32.9263 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.1
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5