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

• ChemBase编号: 448897
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ncccc1F)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ncccc2F)CCC1=O
• InChI: InChI=1S/C20H27FN4O2/c1-23-10-5-15(13-23)25-14-20(6-4-17(25)26)7-11-24(12-8-20)19(27)18-16(21)3-2-9-22-18/h2-3,9,15H,4-8,10-14H2,1H3
• InChIKey: VYGSIVYCZDMFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoropyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoropyridine-2-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-fluoropyridin-2-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.202426
• LogD (pH = 7.4): -0.42829186
• Log P: 0.4335078
• 摩尔折射率: 100.3651 cm^3
• 极化性: 38.307293 Å^3
• 极化表面积: 56.75 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: -0.42
• LOG S: -2.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2