[(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 313518
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1ncc[nH]1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H26N4O2/c1-17(5-6-20-2)7-12-8-18(9-13(12)11-19)10-14-15-3-4-16-14/h3-4,12-13,19H,5-11H2,1-2H3,(H,15,16)/t12-,13-/m1/s1
• InChIKey: KHHBNKIUNJHWMU-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

Provided by Chembridge

• LOG S: 0.55
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: -1.82

JChem

• 摩尔折射率: 79.7968 cm^3
• 极化性: 31.03767 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
• Acid pKa: 12.618027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.239329
• LogD (pH = 7.4): -3.1017873
• Log P: -1.1233907