2-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 365808
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C21H29FN2O2/c22-18-3-1-2-17(14-18)21(8-12-26-13-9-21)16-24-15-20(5-4-19(24)25)6-10-23-11-7-20/h1-3,14,23H,4-13,15-16H2
• InChIKey: YIQDEPAFKBOHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.452045
• LogD (pH = 7.4): -0.764674
• Log P: 1.7679585
• 摩尔折射率: 99.8585 cm^3
• 极化性: 38.84886 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3