3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 405980
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[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(n(c1=O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-6-11-17(20(25)23(14)4)21(26)24-12-18(19(13-24)22(2)3)15-7-9-16(27-5)10-8-15/h6-11,18-19H,12-13H2,1-5H3/t18-,19+/m0/s1
• InChIKey: YBVVHOYRHUNAMR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.784875
• LogD (pH = 7.4): -0.034063563
• Log P: 1.0925659
• 摩尔折射率: 108.0113 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.56
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4