(3R)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 547345
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(n(cnc1)CCOC)CN1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: COCCn1cncc1CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H25N3O2/c1-13(2)9-16(10-14(13,3)18)8-12-7-15-11-17(12)5-6-19-4/h7,11,18H,5-6,8-10H2,1-4H3/t14-/m0/s1
• InChIKey: LFJWLOFMPYIYKF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.177117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9719296
• LogD (pH = 7.4): -0.3737614
• Log P: 0.4032259
• 摩尔折射率: 75.6296 cm^3
• 极化性: 29.427904 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: 0.08
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5