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

• ChemBase编号: 857684
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-21-7-2-8-22(10-9-21)11-16-12-23(13-17(16)14-24)19(25)15-3-5-18(20)6-4-15/h3-6,16-17,24H,2,7-14H2,1H3/t16-,17-/m1/s1
• InChIKey: BHIOXPLFVFRSLF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.258767
• LogD (pH = 7.4): -1.7132213
• Log P: 0.37526536
• 摩尔折射率: 97.9325 cm^3
• 极化性: 37.14078 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: -0.26
• LOG S: -2.84
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4