7-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 499334
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(n3nccc3)ccc(c1)F)CCC2)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCC2(C1)OC(=O)N(C2)C)n1cccn1
• InChI: InChI=1S/C18H21FN4O2/c1-21-12-18(25-17(21)24)6-2-8-22(13-18)11-14-10-15(19)4-5-16(14)23-9-3-7-20-23/h3-5,7,9-10H,2,6,8,11-13H2,1H3
• InChIKey: BGHDJPBREMCNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14613974
• LogD (pH = 7.4): 1.8180073
• Log P: 2.2258012
• 摩尔折射率: 92.2245 cm^3
• 极化性: 35.620663 Å^3
• 极化表面积: 50.6 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: 1.83
• LOG S: -2.27
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3