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

• ChemBase编号: 553874
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(C)ccc1OC)C
• InChI: InChI=1S/C19H30N2O4/c1-14-5-6-18(25-4)17(9-14)19(23)21-11-15(16(12-21)13-22)10-20(2)7-8-24-3/h5-6,9,15-16,22H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: SKKMYRPXUGDRBV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-methoxy-5-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-methoxy-5-methylbenzoyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methoxy-5-methylbenzoyl)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): -2.5339675
• LogD (pH = 7.4): -0.91244453
• Log P: 0.63425875
• 摩尔折射率: 99.3485 cm^3
• 极化性: 37.97786 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: -0.69
• LOG S: -2.48
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8