methyl 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyrazine-2-carboxylate

• ChemBase编号: 643781
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2nc(C(=O)OC)cnc2)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)c1cncc(n1)C(=O)OC
• InChI: InChI=1S/C19H24N4O3/c1-22(2)17-12-23(18-10-20-9-16(21-18)19(24)26-4)11-15(17)13-5-7-14(25-3)8-6-13/h5-10,15,17H,11-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: QLWLVCVQXQBBSP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
• 别名: methyl 6-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]-2-pyrazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3081938
• LogD (pH = 7.4): 0.3195716
• Log P: 1.8520323
• 摩尔折射率: 99.6999 cm^3
• 极化性: 37.99442 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.1
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 6