[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 824489
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H27N3O2/c25-15-18-14-24(13-17(18)12-23-10-4-1-5-11-23)21(26)20-9-8-16-6-2-3-7-19(16)22-20/h2-3,6-9,17-18,25H,1,4-5,10-15H2/t17-,18-/m1/s1
• InChIKey: LJCYEQDDTJUNIL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-(quinolin-2-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5902177
• LogD (pH = 7.4): -0.13354066
• Log P: 1.7193552
• 摩尔折射率: 102.4919 cm^3
• 极化性: 40.738716 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: 0.93
• LOG S: -2.57
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4