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

• ChemBase编号: 703379
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O2/c1-14(24)22-20-13-23(11-15-4-3-5-17(21)10-15)12-19(20)16-6-8-18(25-2)9-7-16/h3-10,19-20H,11-13H2,1-2H3,(H,22,24)/t19-,20+/m0/s1
• InChIKey: AERFKPLBEPKJOG-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.920875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55453324
• LogD (pH = 7.4): 2.3078606
• Log P: 2.9442081
• 摩尔折射率: 100.3403 cm^3
• 极化性: 39.19256 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: 3.16
• LOG S: -4.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5