[(3R,4R)-4-[(dimethylamino)methyl]-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 605787
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: N1(C(=O)c2c(cc(c(c2)OC)OC)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C18H28N2O5/c1-19(2)8-12-9-20(10-13(12)11-21)18(22)14-6-16(24-4)17(25-5)7-15(14)23-3/h6-7,12-13,21H,8-11H2,1-5H3/t12-,13-/m1/s1
• InChIKey: SLZUJQHLMGZSCN-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4409726
• LogD (pH = 7.4): -1.9582337
• Log P: -0.14752968
• 摩尔折射率: 96.1902 cm^3
• 极化性: 36.900482 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7