[(3R,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 641041
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C20H27FN2O2/c21-18-6-2-1-5-17(18)20(7-8-20)19(25)23-12-15(16(13-23)14-24)11-22-9-3-4-10-22/h1-2,5-6,15-16,24H,3-4,7-14H2/t15-,16-/m1/s1
• InChIKey: PBXBCBVNWCRNGT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.879414
• LogD (pH = 7.4): -0.54802436
• Log P: 1.4894236
• 摩尔折射率: 95.8827 cm^3
• 极化性: 36.93839 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5