[(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 679941
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)c2c(ccc(c2)F)C)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C19H28FN3O2/c1-14-3-4-17(20)9-18(14)19(25)23-11-15(16(12-23)13-24)10-22-7-5-21(2)6-8-22/h3-4,9,15-16,24H,5-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: IWUPTIXMUSWLEH-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(5-fluoro-2-methylbenzoyl)-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0510519
• LogD (pH = 7.4): -0.29930136
• Log P: 0.828727
• 摩尔折射率: 98.1083 cm^3
• 极化性: 37.066856 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.58
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4