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

• ChemBase编号: 416710
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(n(ccn1)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1nccn1C
• InChI: InChI=1S/C17H31N5O/c1-19-5-3-6-21(9-8-19)10-15-11-22(12-16(15)14-23)13-17-18-4-7-20(17)2/h4,7,15-16,23H,3,5-6,8-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: SPFLYVZSVXNGMT-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-[(1-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-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.032054
• LogD (pH = 7.4): -3.399233
• Log P: -0.94565976
• 摩尔折射率: 94.5655 cm^3
• 极化性: 36.582935 Å^3
• 极化表面积: 47.77 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: 1
• Log P: -0.8
• LOG S: 0.15
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5