2-(3-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 675844
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O4/c19-16-2-1-3-17(8-16)25-13-18(23)21-10-14(15(11-21)12-22)9-20-4-6-24-7-5-20/h1-3,8,14-15,22H,4-7,9-13H2/t14-,15-/m1/s1
• InChIKey: LSBBUOPWRXSZKO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(3-fluorophenoxy)acetyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.388464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7407608
• LogD (pH = 7.4): -0.2811471
• Log P: -0.08758526
• 摩尔折射率: 91.3831 cm^3
• 极化性: 35.42059 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: -0.26
• LOG S: -2.86
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6