1-{[(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 603325
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)(CC1)c1ccc(cc1)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c22-18-3-1-17(2-4-18)21(7-8-21)20(27)24-12-15(16(13-24)14-25)11-23-9-5-19(26)6-10-23/h1-4,15-16,19,25-26H,5-14H2/t15-,16-/m1/s1
• InChIKey: YGWLJONPZOFQNP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9811735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.702708
• LogD (pH = 7.4): -1.0371709
• Log P: 0.4016857
• 摩尔折射率: 102.066 cm^3
• 极化性: 39.418358 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5