6-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 444492
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H28N4O3/c23-13-15-12-22(11-14(15)10-21-8-2-1-3-9-21)18(25)7-5-16-4-6-17(24)20-19-16/h4,6,14-15,23H,1-3,5,7-13H2,(H,20,24)/t14-,15-/m1/s1
• InChIKey: ASZDVZYYUDAYIH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinyl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.530748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.259411
• LogD (pH = 7.4): -2.8449607
• Log P: -1.1123915
• 摩尔折射率: 96.9591 cm^3
• 极化性: 36.772644 Å^3
• 极化表面积: 85.24 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: -0.73
• LOG S: -2.43
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6