[(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 524086
• 分子式: C17H23ClF2N2O3
• 平均质量: 376.8259264
• 单一同位素质量: 376.13652673
• SMILES: N1(C(=O)c2c(cc(c(c2)F)F)Cl)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(F)c(cc1Cl)F)C
• InChI: InChI=1S/C17H23ClF2N2O3/c1-21(3-4-25-2)7-11-8-22(9-12(11)10-23)17(24)13-5-15(19)16(20)6-14(13)18/h5-6,11-12,23H,3-4,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: KLIUKNGJKMXCBT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-4,5-difluorobenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-chloro-4,5-difluorobenzoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.000269
• LogD (pH = 7.4): -0.37874612
• Log P: 1.1679572
• 摩尔折射率: 93.0817 cm^3
• 极化性: 35.086212 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7