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

• ChemBase编号: 740083
• 分子式: C18H26F2N2O4
• 平均质量: 372.4068464
• 单一同位素质量: 372.18606376
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(F)ccc(c1F)OC)C
• InChI: InChI=1S/C18H26F2N2O4/c1-21(6-7-25-2)8-12-9-22(10-13(12)11-23)18(24)16-14(19)4-5-15(26-3)17(16)20/h4-5,12-13,23H,6-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: FUVYEJZDVIULPK-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7619848
• LogD (pH = 7.4): -1.140462
• Log P: 0.4062412
• 摩尔折射率: 94.7401 cm^3
• 极化性: 35.682293 Å^3
• 极化表面积: 62.24 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: 1
• Log P: -1.54
• LOG S: -1.91
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8