(4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 696954
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1c2c(ccn1)cccc2
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c25-15-17-7-5-16(6-8-17)13-18-10-12-24(14-18)22(26)21-20-4-2-1-3-19(20)9-11-23-21/h1-9,11,18,25H,10,12-15H2
• InChIKey: XHXJLFCKCCVRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(isoquinoline-1-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(isoquinolin-1-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0106473
• LogD (pH = 7.4): 3.0106854
• Log P: 3.0106862
• 摩尔折射率: 102.3756 cm^3
• 极化性: 40.33695 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4