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

• ChemBase编号: 668801
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1ncc[nH]1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1ncc[nH]1
• InChI: InChI=1S/C16H29N5O/c1-2-19-5-7-20(8-6-19)9-14-10-21(11-15(14)13-22)12-16-17-3-4-18-16/h3-4,14-15,22H,2,5-13H2,1H3,(H,17,18)/t14-,15-/m1/s1
• InChIKey: HSQLMGZOWJDEQG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5251303
• LogD (pH = 7.4): -2.477328
• Log P: -0.8724876
• 摩尔折射率: 89.552 cm^3
• 极化性: 34.82217 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: 0.51
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6