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

• ChemBase编号: 394347
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)F
• InChI: InChI=1S/C22H29FN2O4/c1-28-19-5-4-16(23)13-18(19)21(27)24-10-8-22(9-11-24)7-6-20(26)25(15-22)14-17-3-2-12-29-17/h4-5,13,17H,2-3,6-12,14-15H2,1H3
• InChIKey: INPACRWZCTUXDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-fluoro-2-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-fluoro-2-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-fluoro-2-methoxybenzoyl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5594009
• LogD (pH = 7.4): 1.5594013
• Log P: 1.5594013
• 摩尔折射率: 107.0262 cm^3
• 极化性: 40.905777 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.21
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4