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

• ChemBase编号: 703689
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H25FN2O3/c19-16-7-13(3-4-17(16)23)8-18(24)21-10-14(15(11-21)12-22)9-20-5-1-2-6-20/h3-4,7,14-15,22-23H,1-2,5-6,8-12H2/t14-,15-/m1/s1
• InChIKey: YJGVPLAJLVIJSX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}phenol

理论计算性质

Provided by Chembridge

• LOG S: -1.58
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.59

JChem

• 摩尔折射率: 90.5903 cm^3
• 极化性: 34.620224 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.369144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7631795
• LogD (pH = 7.4): -1.3509011
• Log P: -0.53191966