3-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 686512
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)NCC1=O)CC(=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)CN1C(=O)CNC1=O
• InChI: InChI=1S/C18H24N4O4/c1-20(2)15-10-21(17(24)11-22-16(23)8-19-18(22)25)9-14(15)12-4-6-13(26-3)7-5-12/h4-7,14-15H,8-11H2,1-3H3,(H,19,25)/t14-,15+/m0/s1
• InChIKey: ZCDCTECBPNCUNK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.1758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5636454
• LogD (pH = 7.4): -1.8129212
• Log P: -0.68584895
• 摩尔折射率: 95.2033 cm^3
• 极化性: 36.847416 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5