[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(4-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 827837
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1nc(c[nH]1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C17H31N5O/c1-14-8-18-17(19-14)12-22-10-15(16(11-22)13-23)9-21-5-3-4-20(2)6-7-21/h8,15-16,23H,3-7,9-13H2,1-2H3,(H,18,19)/t15-,16-/m1/s1
• InChIKey: NEENAMAWDFWGTD-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.107852
• LogD (pH = 7.4): -3.4631405
• Log P: -1.0379657
• 摩尔折射率: 94.2603 cm^3
• 极化性: 36.587856 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -0.04
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5