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

• ChemBase编号: 603908
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1nc(c[nH]1)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C15H28N4O2/c1-12-6-16-15(17-12)10-19-8-13(14(9-19)11-20)7-18(2)4-5-21-3/h6,13-14,20H,4-5,7-11H2,1-3H3,(H,16,17)/t13-,14-/m1/s1
• InChIKey: GVARKYDRNXMWFR-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9939375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1709127
• LogD (pH = 7.4): -2.9694192
• Log P: -0.9920204
• 摩尔折射率: 84.3883 cm^3
• 极化性: 32.801636 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: -1.36
• LOG S: 0.53
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 8