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

• ChemBase编号: 703479
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)Cl)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C18H24Cl2N2O2/c19-16-6-4-5-15(17(16)20)18(24)22-10-13(14(11-22)12-23)9-21-7-2-1-3-8-21/h4-6,13-14,23H,1-3,7-12H2/t13-,14-/m1/s1
• InChIKey: DPDJMFPVZBORKC-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9297197
• LogD (pH = 7.4): 0.51990587
• Log P: 2.3839395
• 摩尔折射率: 98.5522 cm^3
• 极化性: 37.923363 Å^3
• 极化表面积: 43.78 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: 2.43
• LOG S: -3.98
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4