2-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 400665
• 分子式: C17H26N2
• 平均质量: 258.40174
• 单一同位素质量: 258.20959884
• SMILES: N1(Cc2cc(cc(c2)C)C)CC2(CC1)CCNCC2
• Canonical SMILES: Cc1cc(CN2CCC3(C2)CCNCC3)cc(c1)C
• InChI: InChI=1S/C17H26N2/c1-14-9-15(2)11-16(10-14)12-19-8-5-17(13-19)3-6-18-7-4-17/h9-11,18H,3-8,12-13H2,1-2H3
• InChIKey: ZWTCUEHKIVKJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-(3,5-dimethylbenzyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.7358587
• LogD (pH = 7.4): -2.314674
• Log P: 2.9503124
• 摩尔折射率: 82.324 cm^3
• 极化性: 32.08278 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.7
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2