3-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 530198
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C19H24N4O3/c1-25-16-5-3-4-14(18(16)26-2)13-6-8-23(11-13)19(24)15-12-22-9-7-20-10-17(22)21-15/h3-5,12-13,20H,6-11H2,1-2H3
• InChIKey: OFISYPFITYITNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 2-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29815462
• LogD (pH = 7.4): 0.75063556
• Log P: 0.8115167
• 摩尔折射率: 98.0493 cm^3
• 极化性: 37.508614 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4