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

• ChemBase编号: 576343
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)F)C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C22H29FN2O3/c1-16-13-17(4-5-19(16)23)21(27)24-10-8-22(9-11-24)7-6-20(26)25(15-22)14-18-3-2-12-28-18/h4-5,13,18H,2-3,6-12,14-15H2,1H3
• InChIKey: MZZNRIFFSKAUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-fluoro-3-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4-fluoro-3-methylbenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluoro-3-methylbenzoyl)-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): 2.2304935
• LogD (pH = 7.4): 2.230494
• Log P: 2.230494
• 摩尔折射率: 105.6042 cm^3
• 极化性: 40.11943 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.32
• LOG S: -3.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3