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

• ChemBase编号: 591784
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H26N2O4/c1-18(2)8-13-9-19(10-14(13)11-20)17(21)12-5-15(22-3)7-16(6-12)23-4/h5-7,13-14,20H,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: SUILJXRJDKWRQJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,5-dimethoxybenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(3,5-dimethoxybenzoyl)-4-[(dimethylamino)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): -3.2833014
• LogD (pH = 7.4): -1.8005624
• Log P: 0.010141585
• 摩尔折射率: 89.727 cm^3
• 极化性: 34.361404 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.89
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6