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

• ChemBase编号: 423529
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H23FN2O3/c1-12-4-7-18(25-12)15-10-22(11-17(15)21-13(2)23)9-14-5-6-16(20)19(8-14)24-3/h4-8,15,17H,9-11H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: FYLKVKCXRNCTIK-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29288372
• LogD (pH = 7.4): 1.399858
• Log P: 1.8478451
• 摩尔折射率: 93.0857 cm^3
• 极化性: 35.648266 Å^3
• 极化表面积: 54.71 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: 2.19
• LOG S: -3.6
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5