(3R,4R)-3-cyclobutyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpyrrolidin-3-ol

• ChemBase编号: 774449
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: [C@]1([C@@H](CN(C1)Cc1ncc(cc1)CC)C)(C1CCC1)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H26N2O/c1-3-14-7-8-16(18-9-14)11-19-10-13(2)17(20,12-19)15-5-4-6-15/h7-9,13,15,20H,3-6,10-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: CRBRIZXTHSBJRQ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-1-[(5-ethyl-2-pyridinyl)methyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.953547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13655327
• LogD (pH = 7.4): 1.6306021
• Log P: 2.62277
• 摩尔折射率: 81.2717 cm^3
• 极化性: 32.145054 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -0.82
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4