[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(quinolin-8-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 439489
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1c2ncccc2ccc1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1cccc2c1nccc2
• InChI: InChI=1S/C23H26FN3O/c1-27-19(15-28)12-18(23(27)20-9-2-3-10-21(20)24)14-25-13-17-7-4-6-16-8-5-11-26-22(16)17/h2-11,18-19,23,25,28H,12-15H2,1H3/t18-,19+,23-/m1/s1
• InChIKey: PINHZBGLAQSHMK-SELNLUPBSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(quinolin-8-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-{[(quinolin-8-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(8-quinolinylmethyl)amino]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6539192
• LogD (pH = 7.4): 0.34110862
• Log P: 3.0702515
• 摩尔折射率: 109.2583 cm^3
• 极化性: 43.87954 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.01
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6