[(3R,4R)-1-[(2,6-dichlorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 688361
• 分子式: C18H26Cl2N2O
• 平均质量: 357.31784
• 单一同位素质量: 356.14221882
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCCCC2)c(Cl)cccc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H26Cl2N2O/c19-17-5-4-6-18(20)16(17)12-22-10-14(15(11-22)13-23)9-21-7-2-1-3-8-21/h4-6,14-15,23H,1-3,7-13H2/t14-,15-/m1/s1
• InChIKey: QVKHDSPWIIYWGT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,6-dichlorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,6-dichlorophenyl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,6-dichlorobenzyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2116517
• LogD (pH = 7.4): 0.55031085
• Log P: 3.027344
• 摩尔折射率: 98.2231 cm^3
• 极化性: 38.379295 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.5
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5