1,9-dimethyl-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 706686
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H29N5O3/c1-21-10-9-18(8-7-16(21)25)13-23(12-11-22(18)2)17(26)6-4-14-3-5-15(24)20-19-14/h3-13H2,1-2H3,(H,20,24)
• InChIKey: GGINXGNWCBSPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 11.88464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8985078
• LogD (pH = 7.4): -2.161373
• Log P: -1.5938704
• 摩尔折射率: 97.5372 cm^3
• 极化性: 37.62771 Å^3
• 极化表面积: 85.32 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: -1.64
• LOG S: -1.76
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 3