8-cyclohexyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 610367
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C1CCCCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-26-20-9-5-6-18(14-20)16-24-17-22(15-21(24)25)10-12-23(13-11-22)19-7-3-2-4-8-19/h5-6,9,14,19H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: HPIVJTXANGKPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclohexyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-cyclohexyl-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-cyclohexyl-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4728963
• LogD (pH = 7.4): 0.34714818
• Log P: 2.9962165
• 摩尔折射率: 104.6392 cm^3
• 极化性: 41.018944 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: 3.92
• LOG S: -5.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4