dimethyl[(5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}furan-2-yl)methyl]amine

• ChemBase编号: 733441
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCCC2(CC1)CCCO2)C
• InChI: InChI=1S/C17H26N2O3/c1-18(2)13-14-5-6-15(22-14)16(20)19-10-3-7-17(9-11-19)8-4-12-21-17/h5-6H,3-4,7-13H2,1-2H3
• InChIKey: GPVFJNLTHUBBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}furan-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}furan-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-[5-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)-2-furyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0514629
• LogD (pH = 7.4): 0.61028
• Log P: 1.0009978
• 摩尔折射率: 86.2916 cm^3
• 极化性: 32.901237 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.33
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3