2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(5-methylpyridin-2-yl)acetamide

• ChemBase编号: 520603
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)Nc1ncc(cc1)C)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)CC(=O)Nc1ccc(cn1)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-8-17(9-6-15)18-12-25(13-19(18)24(3)4)14-21(26)23-20-10-7-16(2)11-22-20/h5-11,18-19H,12-14H2,1-4H3,(H,22,23,26)/t18-,19+/m0/s1
• InChIKey: VJFZJYLUFOGWPX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-N-(5-methylpyridin-2-yl)acetamide
• 别名: 2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-N-(5-methyl-2-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.948659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.093884654
• LogD (pH = 7.4): 1.5483489
• Log P: 3.0860565
• 摩尔折射率: 107.6861 cm^3
• 极化性: 40.743313 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.22
• LOG S: -4.52
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5