[(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 671023
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H24F2N2O4/c19-18(20)26-16-3-1-13(2-4-16)17(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h1-4,14-15,18,23H,5-12H2/t14-,15-/m1/s1
• InChIKey: GBYCCQMPQLYMSZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[4-(difluoromethoxy)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7653648
• LogD (pH = 7.4): 0.6868481
• Log P: 0.8760706
• 摩尔折射率: 92.3472 cm^3
• 极化性: 35.036705 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6