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

• ChemBase编号: 781217
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2ccc(c3cc(C(=O)C)ccc3)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(27)17-5-4-6-18(11-17)16-7-9-19(10-8-16)23-22(28)25-13-20(24(2)3)12-21(25)14-26/h4-11,20-21,26H,12-14H2,1-3H3,(H,23,28)/t20-,21+/m1/s1
• InChIKey: WVQLGOJQVKCJLA-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.325574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0074077
• LogD (pH = 7.4): 0.74421203
• Log P: 1.8661472
• 摩尔折射率: 111.4783 cm^3
• 极化性: 43.49451 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.01
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5