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

• ChemBase编号: 589591
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)Nc2cc(c3ccc(cc3)C)ccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1cccc(c1)c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-7-9-16(10-8-15)17-5-4-6-18(11-17)22-21(26)24-13-19(23(2)3)12-20(24)14-25/h4-11,19-20,25H,12-14H2,1-3H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: ZFJGMQZTRCILTF-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05163373
• LogD (pH = 7.4): 1.6999859
• Log P: 2.8219209
• 摩尔折射率: 106.1167 cm^3
• 极化性: 41.54482 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: 1.9
• LOG S: -3.4
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4