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

• ChemBase编号: 546069
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O2/c1-5-23-11-10-17(12-20(23)25)21(26)24-13-18(19(14-24)22(3)4)16-8-6-15(2)7-9-16/h6-12,18-19H,5,13-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: AJHSRBRMLZLWRX-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1437393
• LogD (pH = 7.4): 0.59962493
• Log P: 1.7662046
• 摩尔折射率: 105.4437 cm^3
• 极化性: 39.877914 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.26
• LOG S: -2.85
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4