[(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 387462
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)23-17-7-5-14(6-8-17)18(22)20-10-15(9-19(3)4)16(11-20)12-21/h5-8,13,15-16,21H,9-12H2,1-4H3/t15-,16-/m1/s1
• InChIKey: YHFAFPLLCSYSNP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(4-isopropoxybenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(4-isopropoxybenzoyl)-3-pyrrolidinyl]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): -2.3522472
• LogD (pH = 7.4): -0.86950815
• Log P: 0.94119585
• 摩尔折射率: 92.4312 cm^3
• 极化性: 35.50908 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6