2-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 509745
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1=C(C(=O)N2CC3(CN(CCc4ccccc4)CCC3)CC2)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-24-20(27)9-8-19(23-24)21(28)26-15-12-22(17-26)11-5-13-25(16-22)14-10-18-6-3-2-4-7-18/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: KZOHSMHNFRXUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4,5-dihydropyridazin-3-one
• 别名: 2-methyl-6-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.350717
• LogD (pH = 7.4): 0.100034036
• Log P: 1.9622967
• 摩尔折射率: 109.8238 cm^3
• 极化性: 42.201324 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.92
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4