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

• ChemBase编号: 394253
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCOC)C)(CC1)c1c(F)cccc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H29FN2O3/c1-22(9-10-26-2)11-15-12-23(13-16(15)14-24)19(25)20(7-8-20)17-5-3-4-6-18(17)21/h3-6,15-16,24H,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: RJBHLKGPMVNBNZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1315796
• LogD (pH = 7.4): -0.51006013
• Log P: 1.0366507
• 摩尔折射率: 99.3852 cm^3
• 极化性: 38.373352 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8