[(2S,4R,5R)-4-({[(5-cyclopentylthiophen-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 428712
• 分子式: C23H31FN2OS
• 平均质量: 402.5684432
• 单一同位素质量: 402.21411284
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCc1sc(cc1)C1CCCC1)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C23H31FN2OS/c1-26-18(15-27)12-17(23(26)20-8-4-5-9-21(20)24)13-25-14-19-10-11-22(28-19)16-6-2-3-7-16/h4-5,8-11,16-18,23,25,27H,2-3,6-7,12-15H2,1H3/t17-,18+,23-/m1/s1
• InChIKey: VRWJOWOJZYXLBL-IEGUWTFLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-({[(5-cyclopentylthiophen-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-4-({[(5-cyclopentylthiophen-2-yl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-({[(5-cyclopentyl-2-thienyl)methyl]amino}methyl)-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06730269
• LogD (pH = 7.4): 2.2071905
• Log P: 4.6283383
• 摩尔折射率: 113.6786 cm^3
• 极化性: 44.291725 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.45
• LOG S: -4.37
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7