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

• ChemBase编号: 572164
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)F)C)CC2)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H25FN2O2/c1-14-12-15(21)2-5-17(14)19(25)22-10-8-20(9-11-22)7-6-18(24)23(13-20)16-3-4-16/h2,5,12,16H,3-4,6-11,13H2,1H3
• InChIKey: VZTHEZQVCAAZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(4-fluoro-2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.277469
• LogD (pH = 7.4): 2.2774694
• Log P: 2.2774694
• 摩尔折射率: 94.5607 cm^3
• 极化性: 35.729477 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2