2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 471417
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1c(N2CC(CNC(=O)CN3CCN(CCC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H30N6O2/c1-21-5-3-6-23(9-8-21)14-17(25)19-11-15-4-7-24(13-15)16-10-18(26)22(2)20-12-16/h10,12,15H,3-9,11,13-14H2,1-2H3,(H,19,25)
• InChIKey: AMNZLXJNIJUSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.653096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5039973
• LogD (pH = 7.4): -2.76458
• Log P: -1.5114826
• 摩尔折射率: 103.8401 cm^3
• 极化性: 38.80578 Å^3
• 极化表面积: 71.49 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: 1
• Log P: -0.79
• LOG S: -2.48
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5