1-{7-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one

• ChemBase编号: 373248
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3c(cccc3C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1c(C)cccc1C)C(C)C
• InChI: InChI=1S/C21H32N2O/c1-16(2)20(24)23-12-10-21(15-23)9-6-11-22(14-21)13-19-17(3)7-5-8-18(19)4/h5,7-8,16H,6,9-15H2,1-4H3
• InChIKey: ZYXNZANMYVHLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{7-[(2,6-dimethylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-methylpropan-1-one
• 别名: 7-(2,6-dimethylbenzyl)-2-isobutyryl-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5936678
• LogD (pH = 7.4): 1.9324148
• Log P: 3.9596841
• 摩尔折射率: 100.9373 cm^3
• 极化性: 39.094437 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: 3.71
• LOG S: -4.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3