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

• ChemBase编号: 359707
• 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(cc1C)C)CC)C(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1c(C)cc(n(c1=O)CC)C
• InChI: InChI=1S/C21H27N3O3/c1-5-24-14(3)9-13(2)19(21(24)26)20(25)23-11-17(18(22)12-23)15-7-6-8-16(10-15)27-4/h6-10,17-18H,5,11-12,22H2,1-4H3/t17-,18+/m1/s1
• InChIKey: GFRJYMMAEBNXJC-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0188687
• LogD (pH = 7.4): -0.6829611
• Log P: 0.87710685
• 摩尔折射率: 106.9726 cm^3
• 极化性: 40.62893 Å^3
• 极化表面积: 75.87 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: 1.52
• LOG S: -3.19
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4