8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 755474
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C1=NNC(=O)CC1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O3/c26-17-3-2-16(22-23-17)19(28)24-11-1-7-20(13-24)8-4-18(27)25(14-20)12-15-5-9-21-10-6-15/h5-6,9-10H,1-4,7-8,11-14H2,(H,23,26)
• InChIKey: VJJKBMYXDULCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.642292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38464874
• LogD (pH = 7.4): -0.27668607
• Log P: -0.27504444
• 摩尔折射率: 102.2417 cm^3
• 极化性: 39.266747 Å^3
• 极化表面积: 94.97 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: -2.06
• LOG S: -0.25
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 3