[(3R,4R)-1-(2,6-difluoro-3-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 398851
• 分子式: C17H24F2N2O3
• 平均质量: 342.3808664
• 单一同位素质量: 342.17549908
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)ccc(c1F)OC)C
• InChI: InChI=1S/C17H24F2N2O3/c1-4-20(2)7-11-8-21(9-12(11)10-22)17(23)15-13(18)5-6-14(24-3)16(15)19/h5-6,11-12,22H,4,7-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: YJRCKFPYJAJHEE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,6-difluoro-3-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,6-difluoro-3-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,6-difluoro-3-methoxybenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5697093
• LogD (pH = 7.4): -1.2684971
• Log P: 0.8100247
• 摩尔折射率: 88.4452 cm^3
• 极化性: 33.112278 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6