(2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 623364
• 分子式: C16H24ClN3O2
• 平均质量: 325.83366
• 单一同位素质量: 325.1557047
• SMILES: N1(C(=O)N[C@@H](c2ccc(cc2)Cl)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)N[C@@H](c1ccc(cc1)Cl)C)N(C)C
• InChI: InChI=1S/C16H24ClN3O2/c1-11(12-4-6-13(17)7-5-12)18-16(22)20-9-14(19(2)3)8-15(20)10-21/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,18,22)/t11-,14-,15+/m1/s1
• InChIKey: KPFXVBWANFCFSE-DFBGVHRSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3482895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4847622
• LogD (pH = 7.4): 0.2668567
• Log P: 1.3887986
• 摩尔折射率: 88.2171 cm^3
• 极化性: 34.379097 Å^3
• 极化表面积: 55.81 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: 2.2
• LOG S: -3.45
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4