9-[(3,5-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 718013
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(cc(c1)C)C)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)Cc2cc(C)cc(c2)C)CCC1=O
• InChI: InChI=1S/C22H34N2O2/c1-18-13-19(2)15-20(14-18)16-23-10-7-22(8-11-23)6-5-21(25)24(17-22)9-4-12-26-3/h13-15H,4-12,16-17H2,1-3H3
• InChIKey: XJNRRTVPNOZCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,5-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,5-dimethylphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,5-dimethylbenzyl)-2-(3-methoxypropyl)-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): -0.48949388
• LogD (pH = 7.4): 0.9328559
• Log P: 2.8390129
• 摩尔折射率: 107.7541 cm^3
• 极化性: 41.612022 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6