[(3R,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 323789
• 分子式: C18H25FN2O4
• 平均质量: 352.4005032
• 单一同位素质量: 352.17983551
• SMILES: N1(C(=O)c2c(F)cccc2OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C18H25FN2O4/c1-24-16-4-2-3-15(19)17(16)18(23)21-10-13(14(11-21)12-22)9-20-5-7-25-8-6-20/h2-4,13-14,22H,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: MTFUHRVOURQXQK-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-fluoro-6-methoxybenzoyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2-fluoro-6-methoxybenzoyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]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): -1.475438
• LogD (pH = 7.4): -0.0716029
• Log P: 0.092014335
• 摩尔折射率: 92.5547 cm^3
• 极化性: 35.21491 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: -1.04
• LOG S: -2.19
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5