7-(2,2-dimethylpropyl)-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 490296
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(CC2(CN(CC(C)(C)C)CCC2)CC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C19H32N2O/c1-16-6-7-17(22-16)12-20-11-9-19(14-20)8-5-10-21(15-19)13-18(2,3)4/h6-7H,5,8-15H2,1-4H3
• InChIKey: DHVHKXLEDLKJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[(5-methyl-2-furyl)methyl]-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): -2.0401556
• LogD (pH = 7.4): 0.28918135
• Log P: 3.3445368
• 摩尔折射率: 93.0652 cm^3
• 极化性: 36.349506 Å^3
• 极化表面积: 19.62 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: 4.42
• LOG S: -1.88
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 4