5-{2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 334307
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1c(N2CC(OCC2)CCNC2CCC3(CC2)CCNCC3)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C21H35N5O2/c1-25-20(27)14-18(15-24-25)26-12-13-28-19(16-26)4-9-23-17-2-5-21(6-3-17)7-10-22-11-8-21/h14-15,17,19,22-23H,2-13,16H2,1H3
• InChIKey: AQJNVRPHMAUGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]morpholin-4-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[2-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)morpholin-4-yl]-2-methylpyridazin-3-one
• 别名: 5-{2-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]morpholin-4-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.083075
• LogD (pH = 7.4): -5.3590956
• Log P: 0.38554186
• 摩尔折射率: 112.1544 cm^3
• 极化性: 43.070515 Å^3
• 极化表面积: 69.2 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: 1.24
• LOG S: -3.1
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5