9-(5-fluoropyrimidin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 399954
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(cn1)F)CC2)CC1OCCC1
• Canonical SMILES: Fc1cnc(nc1)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C18H25FN4O2/c19-14-10-20-17(21-11-14)22-7-5-18(6-8-22)4-3-16(24)23(13-18)12-15-2-1-9-25-15/h10-11,15H,1-9,12-13H2
• InChIKey: KDHKPSXUZAVJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-fluoropyrimidin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-fluoropyrimidin-2-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-fluoro-2-pyrimidinyl)-2-(tetrahydro-2-furanylmethyl)-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): 1.2823795
• LogD (pH = 7.4): 1.2823994
• Log P: 1.2823997
• 摩尔折射率: 92.7301 cm^3
• 极化性: 34.91125 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3