1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 595330
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(nc2c(n1C)cccc2)CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H28N6/c1-17-8-9-20(25-24-17)27-14-11-22(12-15-27)10-5-13-28(22)16-21-23-18-6-3-4-7-19(18)26(21)2/h3-4,6-9H,5,10-16H2,1-2H3
• InChIKey: DLYMUSTVXOATCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47024614
• LogD (pH = 7.4): 1.3216348
• Log P: 2.273621
• 摩尔折射率: 113.7265 cm^3
• 极化性: 43.782482 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3