3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 435039
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H27FN2O3/c20-18-3-1-2-15(10-18)4-5-19(24)22-12-16(17(13-22)14-23)11-21-6-8-25-9-7-21/h1-3,10,16-17,23H,4-9,11-14H2/t16-,17-/m1/s1
• InChIKey: VWLPPUDHPDMOQU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97875655
• LogD (pH = 7.4): 0.48085764
• Log P: 0.67441964
• 摩尔折射率: 94.7439 cm^3
• 极化性: 36.540607 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: 0.57
• LOG S: -2.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6