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

• ChemBase编号: 598520
• 分子式: C18H27FN2O4
• 平均质量: 354.4163832
• 单一同位素质量: 354.19548557
• SMILES: N1(C(=O)c2cc(c(cc2)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)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C18H27FN2O4/c1-20(6-7-24-2)9-14-10-21(11-15(14)12-22)18(23)13-4-5-17(25-3)16(19)8-13/h4-5,8,14-15,22H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: LMOPEEYVFHDCHR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-fluoro-4-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-fluoro-4-methoxybenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3-fluoro-4-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): -2.904687
• LogD (pH = 7.4): -1.283164
• Log P: 0.26353928
• 摩尔折射率: 94.5237 cm^3
• 极化性: 35.92458 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: -0.7
• LOG S: -2.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8