(2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 404390
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)Nc2c(ccc(c2)C)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1cc(C)ccc1C)N(C)C
• InChI: InChI=1S/C16H25N3O2/c1-11-5-6-12(2)15(7-11)17-16(21)19-9-13(18(3)4)8-14(19)10-20/h5-7,13-14,20H,8-10H2,1-4H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: RRNZDGTYTFSNDU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-4-(dimethylamino)-N-(2,5-dimethylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.542541
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1854378
• LogD (pH = 7.4): 0.5661821
• Log P: 1.688117
• 摩尔折射率: 86.0217 cm^3
• 极化性: 32.338 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.31
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3