[(3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 845641
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C18H24F2N2O4/c1-25-15-3-2-14(16(19)17(15)20)18(24)22-9-12(13(10-22)11-23)8-21-4-6-26-7-5-21/h2-3,12-13,23H,4-11H2,1H3/t12-,13-/m1/s1
• InChIKey: DRZGHXBVOOQABN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-difluoro-4-methoxybenzoyl)-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): -1.3549405
• LogD (pH = 7.4): 0.0637239
• Log P: 0.23471627
• 摩尔折射率: 92.7711 cm^3
• 极化性: 34.97321 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5