5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 610546
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H23N3O3/c1-21(2)17-12-22(19(24)14-6-9-18(23)20-10-14)11-16(17)13-4-7-15(25-3)8-5-13/h4-10,16-17H,11-12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: JKTOTHRPJYDBQU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.590636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.362696
• LogD (pH = 7.4): -0.61209416
• Log P: 0.51462793
• 摩尔折射率: 97.2204 cm^3
• 极化性: 36.947994 Å^3
• 极化表面积: 61.88 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: -0.16
• LOG S: -2.86
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4