(2S,4R)-N-[3-(benzyloxy)phenyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 438950
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)Nc2cc(OCc3ccccc3)ccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1cccc(c1)OCc1ccccc1)N(C)C
• InChI: InChI=1S/C21H27N3O3/c1-23(2)18-12-19(14-25)24(13-18)21(26)22-17-9-6-10-20(11-17)27-15-16-7-4-3-5-8-16/h3-11,18-19,25H,12-15H2,1-2H3,(H,22,26)/t18-,19+/m1/s1
• InChIKey: TYUXBWNUFRBQGO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[3-(benzyloxy)phenyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-N-[3-(benzyloxy)phenyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-N-[3-(benzyloxy)phenyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.955854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64547855
• LogD (pH = 7.4): 1.1061405
• Log P: 2.228076
• 摩尔折射率: 107.0151 cm^3
• 极化性: 40.916126 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6