[(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(2-methyl-1-benzothiophen-3-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 374788
• 分子式: C23H27FN2OS
• 平均质量: 398.5366832
• 单一同位素质量: 398.18281271
• SMILES: c1(c(sc2c1cccc2)C)CNC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1
• Canonical SMILES: OC[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)CNCc1c(C)sc2c1cccc2
• InChI: InChI=1S/C23H27FN2OS/c1-15-20(18-7-4-6-10-22(18)28-15)13-25-12-16-11-17(14-27)26(2)23(16)19-8-3-5-9-21(19)24/h3-10,16-17,23,25,27H,11-14H2,1-2H3/t16-,17+,23-/m1/s1
• InChIKey: BIBFGXMAHBVIEE-SAHWJRBASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(2-methyl-1-benzothiophen-3-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(2-fluorophenyl)-1-methyl-4-({[(2-methyl-1-benzothiophen-3-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[(2-methyl-1-benzothien-3-yl)methyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.1115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3238952
• LogD (pH = 7.4): 1.6082237
• Log P: 4.4344826
• 摩尔折射率: 113.7334 cm^3
• 极化性: 45.1727 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 4.22
• LOG S: -3.92
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6