2-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 496733
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)OC)CC2)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-20-8-6-18(7-9-20)16-23-14-12-22(13-15-23)11-10-21(25)24(17-22)19-4-2-3-5-19/h6-9,19H,2-5,10-17H2,1H3
• InChIKey: PHLYUYXAUMASIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(4-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): -0.07172109
• LogD (pH = 7.4): 1.6138854
• Log P: 2.9962165
• 摩尔折射率: 104.6392 cm^3
• 极化性: 41.01898 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: 3.36
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4