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

• ChemBase编号: 487508
• 分子式: C22H31FN2O2
• 平均质量: 374.4921432
• 单一同位素质量: 374.23695646
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)OC)F)CC2)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)F
• InChI: InChI=1S/C22H31FN2O2/c1-27-19-6-7-20(23)17(14-19)15-24-12-10-22(11-13-24)9-8-21(26)25(16-22)18-4-2-3-5-18/h6-7,14,18H,2-5,8-13,15-16H2,1H3
• InChIKey: OWULSOTVCBRXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(2-fluoro-5-methoxybenzyl)-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): 0.7456654
• LogD (pH = 7.4): 2.4995818
• Log P: 3.1389184
• 摩尔折射率: 104.8556 cm^3
• 极化性: 40.669605 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4