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

• ChemBase编号: 596556
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H24F2N2O3/c19-18(20)25-16-5-3-13(4-6-16)17(24)22-10-14(15(11-22)12-23)9-21-7-1-2-8-21/h3-6,14-15,18,23H,1-2,7-12H2/t14-,15-/m1/s1
• InChIKey: GPQSGWSQHNNCLB-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8651696
• LogD (pH = 7.4): -0.52519435
• Log P: 1.5003686
• 摩尔折射率: 90.8137 cm^3
• 极化性: 34.28856 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.47
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6