2-cyclopentyl-9-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 403377
• 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(ccc(c1)F)C)CC2)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)C
• InChI: InChI=1S/C22H31FN2O/c1-17-6-7-19(23)14-18(17)15-24-12-10-22(11-13-24)9-8-21(26)25(16-22)20-4-2-3-5-20/h6-7,14,20H,2-5,8-13,15-16H2,1H3
• InChIKey: YTSPCAFIROXFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(5-fluoro-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(5-fluoro-2-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): 0.80920637
• LogD (pH = 7.4): 2.5243733
• Log P: 3.8100111
• 摩尔折射率: 103.4336 cm^3
• 极化性: 39.910263 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