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

• ChemBase编号: 521585
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1)C
• InChI: InChI=1S/C17H26N2O3/c1-18(8-9-22-2)10-15-11-19(12-16(15)13-20)17(21)14-6-4-3-5-7-14/h3-7,15-16,20H,8-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: FLPHKWKVQIFHQE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-benzoyl-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-benzoyl-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-benzoyl-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): -2.8897176
• LogD (pH = 7.4): -1.2681947
• Log P: 0.2785086
• 摩尔折射率: 87.8441 cm^3
• 极化性: 33.68628 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: -1.43
• LOG S: -1.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7