9-[2-(4-fluoro-2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 347657
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(cc(cc1)F)C)CC2)CC1OCCC1
• Canonical SMILES: Fc1ccc(c(c1)C)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H31FN2O3/c1-17-13-19(24)5-4-18(17)14-22(28)25-10-8-23(9-11-25)7-6-21(27)26(16-23)15-20-3-2-12-29-20/h4-5,13,20H,2-3,6-12,14-16H2,1H3
• InChIKey: PYQXCYBATGWDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(4-fluoro-2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(4-fluoro-2-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-fluoro-2-methylphenyl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.210659
• LogD (pH = 7.4): 2.2106593
• Log P: 2.2106593
• 摩尔折射率: 109.6556 cm^3
• 极化性: 42.16271 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4