3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 429526
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C16H25N3O2/c1-5-6-12-9-19(10-14(12)18(3)4)16(21)13-8-7-11(2)17-15(13)20/h7-8,12,14H,5-6,9-10H2,1-4H3,(H,17,20)/t12-,14-/m1/s1
• InChIKey: AGRSVVXMRDDHEK-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.76006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.444328
• LogD (pH = 7.4): -0.8761378
• Log P: 0.6734394
• 摩尔折射率: 85.7584 cm^3
• 极化性: 32.202335 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.32
• LOG S: -2.91
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4