N-[(3S,4R)-1-[2-(3-methoxyphenoxy)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 365604
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O4/c1-15-7-9-17(10-8-15)20-12-24(13-21(20)23-16(2)25)22(26)14-28-19-6-4-5-18(11-19)27-3/h4-11,20-21H,12-14H2,1-3H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: PXOUTZAXHCYWEB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3-methoxyphenoxy)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3-methoxyphenoxy)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3-methoxyphenoxy)acetyl]-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.28646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8729097
• LogD (pH = 7.4): 1.8729097
• Log P: 1.8729097
• 摩尔折射率: 106.1974 cm^3
• 极化性: 41.303818 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.05
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6