5-{3-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]pyrrolidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 417894
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1c(N2CC(CNC3CCC4(CC3)CCNCC4)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-24-19(26)12-18(14-23-24)25-11-4-16(15-25)13-22-17-2-5-20(6-3-17)7-9-21-10-8-20/h12,14,16-17,21-22H,2-11,13,15H2,1H3
• InChIKey: QEMNHCUGKAFNCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[({3-azaspiro[5.5]undecan-9-yl}amino)methyl]pyrrolidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[3-({3-azaspiro[5.5]undecan-9-ylamino}methyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{3-[(3-azaspiro[5.5]undec-9-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.920723
• LogD (pH = 7.4): -5.3036966
• Log P: 0.55006593
• 摩尔折射率: 106.0945 cm^3
• 极化性: 40.533234 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4