[(3R,4R)-1-[(2-fluoro-4-methylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 495761
• 分子式: C18H29FN2O2
• 平均质量: 324.4334632
• 单一同位素质量: 324.2213064
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1c(cc(cc1)C)F
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1F)C)C
• InChI: InChI=1S/C18H29FN2O2/c1-14-4-5-15(18(19)8-14)10-21-11-16(17(12-21)13-22)9-20(2)6-7-23-3/h4-5,8,16-17,22H,6-7,9-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: ZZRHBAONQSGWIV-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2-fluoro-4-methylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2-fluoro-4-methylphenyl)methyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-fluoro-4-methylbenzyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• LogD (pH = 7.4): -0.5482364
• Log P: 1.5780363
• 摩尔折射率: 92.7726 cm^3
• 极化性: 35.634575 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1404328

Provided by Chembridge

• Log P: 0.57
• LOG S: -1.04
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1