[(3R,4R)-1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 700695
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c2c(nccc2)c(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C22H31N3O/c1-17-7-8-18(21-6-5-9-23-22(17)21)12-25-14-19(20(15-25)16-26)13-24-10-3-2-4-11-24/h5-9,19-20,26H,2-4,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: NVWQYBGPYLHFGY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(8-methylquinolin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3000343
• LogD (pH = 7.4): -0.7852899
• Log P: 2.4903307
• 摩尔折射率: 107.576 cm^3
• 极化性: 43.084415 Å^3
• 极化表面积: 39.6 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: 2.3
• LOG S: -2.73
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5