6-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 544904
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C17H29N5O2/c1-20-9-7-17(8-10-20)13-22(12-11-21(17)2)16(24)6-4-14-3-5-15(23)19-18-14/h3-13H2,1-2H3,(H,19,23)
• InChIKey: WDDOEFQSNIVLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-oxopropyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.885162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1142306
• LogD (pH = 7.4): -2.7851317
• Log P: -1.1593329
• 摩尔折射率: 93.2671 cm^3
• 极化性: 36.067253 Å^3
• 极化表面积: 68.25 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.06
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 3