5-acetyl-3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 696443
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C22H27N3O3/c1-13-6-8-16(9-7-13)19-11-25(12-20(19)24(4)5)22(28)18-10-17(15(3)26)14(2)23-21(18)27/h6-10,19-20H,11-12H2,1-5H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: MVIRUFOUYOWURB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.190856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0063664
• LogD (pH = 7.4): 0.7314877
• Log P: 1.3046619
• 摩尔折射率: 111.2429 cm^3
• 极化性: 41.790943 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.42
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4