[(2S,4R,5R)-4-({[2,2-dimethyl-3-(morpholin-4-yl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 543254
• 分子式: C22H36FN3O2
• 平均质量: 393.5385432
• 单一同位素质量: 393.27915563
• SMILES: N1([C@H]([C@H](C[C@H]1CO)CNCC(CN1CCOCC1)(C)C)c1c(F)cccc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H36FN3O2/c1-22(2,16-26-8-10-28-11-9-26)15-24-13-17-12-18(14-27)25(3)21(17)19-6-4-5-7-20(19)23/h4-7,17-18,21,24,27H,8-16H2,1-3H3/t17-,18+,21-/m1/s1
• InChIKey: QZVPJHPXHCLRTJ-LVCYWYKZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-({[2,2-dimethyl-3-(morpholin-4-yl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-4-({[2,2-dimethyl-3-(morpholin-4-yl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-({[2,2-dimethyl-3-(4-morpholinyl)propyl]amino}methyl)-5-(2-fluorophenyl)-1-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.111506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.579735
• LogD (pH = 7.4): -1.0623381
• Log P: 2.0199027
• 摩尔折射率: 111.4427 cm^3
• 极化性: 43.87323 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -0.69
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 8