8-(5-fluoropyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 706085
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cn1)F)CCC2)Cc1ccncc1
• Canonical SMILES: Fc1cnc(nc1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H22FN5O/c20-16-10-22-18(23-11-16)24-9-1-5-19(13-24)6-2-17(26)25(14-19)12-15-3-7-21-8-4-15/h3-4,7-8,10-11H,1-2,5-6,9,12-14H2
• InChIKey: JLXUAKKUESCQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-fluoropyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-fluoropyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-fluoro-2-pyrimidinyl)-2-(4-pyridinylmethyl)-2,8-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): 1.4168953
• LogD (pH = 7.4): 1.5248989
• Log P: 1.5265188
• 摩尔折射率: 96.7771 cm^3
• 极化性: 36.23429 Å^3
• 极化表面积: 62.22 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: 2.03
• LOG S: -2.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3