1-{9-[(2-methoxy-4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one

• ChemBase编号: 349355
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)C(C)C)CCC2(CC1)CCN(Cc1c(cc(cc1)C)OC)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1CCC2(CC1)CCN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)21(25)24-13-9-22(10-14-24)7-11-23(12-8-22)16-19-6-5-18(3)15-20(19)26-4/h5-6,15,17H,7-14,16H2,1-4H3
• InChIKey: LUDGDIKVMKVFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(2-methoxy-4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{9-[(2-methoxy-4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methylpropan-1-one
• 别名: 3-isobutyryl-9-(2-methoxy-4-methylbenzyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2526924
• LogD (pH = 7.4): 1.8738761
• Log P: 3.4213452
• 摩尔折射率: 107.2683 cm^3
• 极化性: 41.67367 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: 3.43
• LOG S: -4.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4