2-(1-methylpyrrolidin-3-yl)-9-(pyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 521738
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nnccc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2cccnn2)CCC1=O
• InChI: InChI=1S/C18H27N5O/c1-21-10-5-15(13-21)23-14-18(6-4-17(23)24)7-11-22(12-8-18)16-3-2-9-19-20-16/h2-3,9,15H,4-8,10-14H2,1H3
• InChIKey: NKWCVVXFKPYPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-(pyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-(pyridazin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methyl-3-pyrrolidinyl)-9-(3-pyridazinyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3213332
• LogD (pH = 7.4): -0.53229845
• Log P: 0.32969457
• 摩尔折射率: 96.2543 cm^3
• 极化性: 36.016872 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: 0.22
• LOG S: -3.1
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2