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

• ChemBase编号: 538365
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: C(=O)(c1ncccc1F)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)c1ncccc1F
• InChI: InChI=1S/C22H25FN4O2/c23-18-4-2-11-25-20(18)21(29)26-13-8-22(9-14-26)7-5-19(28)27(16-22)12-6-17-3-1-10-24-15-17/h1-4,10-11,15H,5-9,12-14,16H2
• InChIKey: OWHPFBVDRZLCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-fluoropyridine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-fluoropyridine-2-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-fluoropyridin-2-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-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): 1.1712425
• LogD (pH = 7.4): 1.260818
• Log P: 1.2621233
• 摩尔折射率: 106.9901 cm^3
• 极化性: 40.665764 Å^3
• 极化表面积: 66.4 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: 0.07
• LOG S: -2.16
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4