N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopentane-1-carboxamide

• ChemBase编号: 770704
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1c(N2CC(CNC(=O)C3(c4ccccc4)CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C22H28N4O2/c1-25-20(27)13-19(15-24-25)26-12-9-17(16-26)14-23-21(28)22(10-5-6-11-22)18-7-3-2-4-8-18/h2-4,7-8,13,15,17H,5-6,9-12,14,16H2,1H3,(H,23,28)
• InChIKey: UBOIFYTXGQLEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopentane-1-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-phenylcyclopentane-1-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-phenylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.657582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0486903
• LogD (pH = 7.4): 2.0486915
• Log P: 2.0486915
• 摩尔折射率: 110.6928 cm^3
• 极化性: 41.644142 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5