(2S,4R)-4-(dimethylamino)-N-(4-hexylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 659250
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCCCC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C20H33N3O2/c1-4-5-6-7-8-16-9-11-17(12-10-16)21-20(25)23-14-18(22(2)3)13-19(23)15-24/h9-12,18-19,24H,4-8,13-15H2,1-3H3,(H,21,25)/t18-,19+/m1/s1
• InChIKey: XEUKKSWRXAYGEB-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.683772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52398413
• LogD (pH = 7.4): 2.275604
• Log P: 3.397539
• 摩尔折射率: 103.9855 cm^3
• 极化性: 39.781284 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8