N-[(3S,4R)-1-[(2-chloro-4-hydroxyphenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 491146
• 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)C)Cc1c(cc(cc1)O)Cl
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc(cc1Cl)O
• InChI: InChI=1S/C20H23ClN2O2/c1-13-3-5-15(6-4-13)18-11-23(12-20(18)22-14(2)24)10-16-7-8-17(25)9-19(16)21/h3-9,18,20,25H,10-12H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
• InChIKey: ZYLJRLOGKKQFIV-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.803726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0616372
• LogD (pH = 7.4): 2.7666023
• Log P: 3.0386825
• 摩尔折射率: 100.8992 cm^3
• 极化性: 39.051647 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.05
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4