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

• ChemBase编号: 416716
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)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)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C21H27N3O3/c1-5-23-11-10-16(12-20(23)25)21(26)24-13-18(19(14-24)22(2)3)15-6-8-17(27-4)9-7-15/h6-12,18-19H,5,13-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: QBMKLFWUCSFNMN-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.78233
• LogD (pH = 7.4): -0.031518385
• Log P: 1.095112
• 摩尔折射率: 106.8657 cm^3
• 极化性: 40.6289 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5