2-cyclopentyl-9-[(2-fluoro-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 663051
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(ccc1)C)F)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cccc(c1F)C
• InChI: InChI=1S/C22H31FN2O/c1-17-5-4-6-18(21(17)23)15-24-13-11-22(12-14-24)10-9-20(26)25(16-22)19-7-2-3-8-19/h4-6,19H,2-3,7-16H2,1H3
• InChIKey: GDSWCFISWRLTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(2-fluoro-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(2-fluoro-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(2-fluoro-3-methylbenzyl)-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): 1.0191326
• LogD (pH = 7.4): 2.7842352
• Log P: 3.8100111
• 摩尔折射率: 103.4336 cm^3
• 极化性: 39.911682 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.2
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3