[3-({1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 770955
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(N2CC(Cc3cc(CO)ccc3)CC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c26-15-18-5-3-4-16(11-18)10-17-6-9-25(14-17)20-13-22-12-19(23-20)21(27)24-7-1-2-8-24/h3-5,11-13,17,26H,1-2,6-10,14-15H2
• InChIKey: WCPCMEKYDSXQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.911835
• LogD (pH = 7.4): 1.9118357
• Log P: 1.9118358
• 摩尔折射率: 106.0516 cm^3
• 极化性: 39.60897 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5