[(3R,4R)-1-(3-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 724682
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O2/c18-16-5-3-4-13(8-16)17(22)20-10-14(15(11-20)12-21)9-19-6-1-2-7-19/h3-5,8,14-15,21H,1-2,6-7,9-12H2/t14-,15-/m1/s1
• InChIKey: JUSSYVRAQNHQGO-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(3-fluorobenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4851758
• LogD (pH = 7.4): -1.1292602
• Log P: 0.8739835
• 摩尔折射率: 84.558 cm^3
• 极化性: 31.940718 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4