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

• ChemBase编号: 781680
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)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)C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-14-5-6-16(9-15(14)2)19(23)21-11-17(18(12-21)13-22)10-20(3)7-8-24-4/h5-6,9,17-18,22H,7-8,10-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: XUHZGVXHQPOZLD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-dimethylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-dimethylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-dimethylbenzoyl)-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): -1.8628749
• LogD (pH = 7.4): -0.24135189
• Log P: 1.3053514
• 摩尔折射率: 97.9265 cm^3
• 极化性: 37.213223 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: -0.51
• LOG S: -2.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7