(3R,4R)-3-cyclopropyl-4-methyl-1-(pyridin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 844495
• 分子式: C13H18N2O
• 平均质量: 218.29482
• 单一同位素质量: 218.14191321
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1ccncc1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)c1ccncc1
• InChI: InChI=1S/C13H18N2O/c1-10-8-15(12-4-6-14-7-5-12)9-13(10,16)11-2-3-11/h4-7,10-11,16H,2-3,8-9H2,1H3/t10-,13+/m1/s1
• InChIKey: AQOCLVDSMLWRGG-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyridin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(pyridin-4-yl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4-pyridinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.939551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32248926
• LogD (pH = 7.4): 0.4724685
• Log P: 1.3053867
• 摩尔折射率: 63.4366 cm^3
• 极化性: 24.456865 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: 2
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.72
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2