(3R,4R)-3,4-dimethyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 831878
• 分子式: C12H18N2O
• 平均质量: 206.28412
• 单一同位素质量: 206.14191321
• SMILES: N1(C[C@@]([C@@H](C1)C)(O)C)Cc1cnccc1
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)Cc1cccnc1
• InChI: InChI=1S/C12H18N2O/c1-10-7-14(9-12(10,2)15)8-11-4-3-5-13-6-11/h3-6,10,15H,7-9H2,1-2H3/t10-,12+/m1/s1
• InChIKey: YMEXASPVMUKYFA-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-(3-pyridinylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.388615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.408994
• LogD (pH = 7.4): -0.7552171
• Log P: 0.71497023
• 摩尔折射率: 60.3573 cm^3
• 极化性: 23.735353 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: 0.69
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2