(3S,4S)-4-{[2-(3-ethylphenoxy)ethyl](methyl)amino}-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 695775
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C[C@@H]([C@H](C1)O)N(CCOc1cc(ccc1)CC)C)Cc1ncc[nH]1
• Canonical SMILES: CCc1cccc(c1)OCCN([C@H]1CN(C[C@@H]1O)Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H28N4O2/c1-3-15-5-4-6-16(11-15)25-10-9-22(2)17-12-23(13-18(17)24)14-19-20-7-8-21-19/h4-8,11,17-18,24H,3,9-10,12-14H2,1-2H3,(H,20,21)/t17-,18-/m0/s1
• InChIKey: ROZDYBQQAZUFJW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[2-(3-ethylphenoxy)ethyl](methyl)amino}-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[2-(3-ethylphenoxy)ethyl](methyl)amino}-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[[2-(3-ethylphenoxy)ethyl](methyl)amino]-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.606843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7988635
• LogD (pH = 7.4): 0.5501153
• Log P: 1.7479304
• 摩尔折射率: 98.7597 cm^3
• 极化性: 38.693687 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.25
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8