3-(4-{1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

• ChemBase编号: 668818
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CC(c2cc(c3cc(O)ccc3)ncc2)CC1)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CN1CCC(C1)c1ccnc(c1)c1cccc(c1)O)(C)C)C
• InChI: InChI=1S/C22H31N3O/c1-22(2,15-24(3)4)16-25-11-9-19(14-25)17-8-10-23-21(13-17)18-6-5-7-20(26)12-18/h5-8,10,12-13,19,26H,9,11,14-16H2,1-4H3
• InChIKey: ANGDNBFSOMQAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• IUPAC传统名: 3-(4-{1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl}pyridin-2-yl)phenol
• 别名: 3-(4-{1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl}pyridin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.525735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1894937
• LogD (pH = 7.4): 0.3900427
• Log P: 2.7854395
• 摩尔折射率: 108.3277 cm^3
• 极化性: 43.57224 Å^3
• 极化表面积: 39.6 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: 3.84
• LOG S: -3.47
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6