[(3R,4R)-1-(6-methylpyridazin-3-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 723808
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(c2nnc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1ccc(nn1)C
• InChI: InChI=1S/C15H24N4O2/c1-12-2-3-15(17-16-12)19-9-13(14(10-19)11-20)8-18-4-6-21-7-5-18/h2-3,13-14,20H,4-11H2,1H3/t13-,14-/m1/s1
• InChIKey: MSABIWXJCLAQIZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-methylpyridazin-3-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(6-methylpyridazin-3-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(6-methyl-3-pyridazinyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.242051
• LogD (pH = 7.4): -0.7528597
• Log P: -0.55457956
• 摩尔折射率: 84.0433 cm^3
• 极化性: 31.257769 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: 0.53
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4