[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 759012
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H26N4O2/c1-18-5-7-19(8-6-18)9-13-10-20(11-14(13)12-21)16(22)15-3-2-4-17-15/h2-4,13-14,17,21H,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: DPLLPKXKNFGTRY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1H-pyrrol-2-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.750394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7362533
• LogD (pH = 7.4): -1.9910523
• Log P: -0.8275111
• 摩尔折射率: 87.487 cm^3
• 极化性: 33.35119 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -3.11
• LOG S: -0.09
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4