[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 543859
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(c2nnc(c3c2cccc3)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-15-19-4-2-3-5-20(19)21(23-22-15)25-11-17(18(12-25)14-27)10-24-8-6-16(13-26)7-9-24/h2-5,16-18,26-27H,6-14H2,1H3/t17-,18-/m1/s1
• InChIKey: LDZFPGBTNPOOQX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methanol
• 别名: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9224985
• LogD (pH = 7.4): -1.395939
• Log P: 0.43205798
• 摩尔折射率: 109.9613 cm^3
• 极化性: 42.363583 Å^3
• 极化表面积: 72.72 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: 0.46
• LOG S: -1.29
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5