9-ethyl-1-methyl-4-(pyridazin-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 541295
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(CC2(N(CC1)C)CCN(C(=O)CC2)CC)c1nnccc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1cccnn1
• InChI: InChI=1S/C16H25N5O/c1-3-20-10-8-16(7-6-15(20)22)13-21(12-11-19(16)2)14-5-4-9-17-18-14/h4-5,9H,3,6-8,10-13H2,1-2H3
• InChIKey: SYXPESCNEFAQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(pyridazin-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(pyridazin-3-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(3-pyridazinyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.392607
• LogD (pH = 7.4): -0.61679506
• Log P: 0.19826971
• 摩尔折射率: 88.916 cm^3
• 极化性: 33.063137 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2