[(3R,4R)-1-(isoquinoline-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 485555
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C21H27N3O2/c25-15-18-14-24(13-17(18)12-23-9-2-1-3-10-23)21(26)20-6-4-5-16-11-22-8-7-19(16)20/h4-8,11,17-18,25H,1-3,9-10,12-15H2/t17-,18-/m1/s1
• InChIKey: FPUDUDVXMJJJQB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(isoquinoline-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(isoquinoline-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(isoquinolin-5-ylcarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3899589
• LogD (pH = 7.4): -0.94211334
• Log P: 0.9476546
• 摩尔折射率: 103.2359 cm^3
• 极化性: 40.72873 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4