7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 735007
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(C(=O)N2CC3(CNCC3)CCC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCCC2(C1)CCNC2
• InChI: InChI=1S/C20H31N3O2/c1-16-5-11-22(12-6-16)13-17-3-4-18(25-17)19(24)23-10-2-7-20(15-23)8-9-21-14-20/h3-4,16,21H,2,5-15H2,1H3
• InChIKey: QEXPQPIYUCEXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.170428
• LogD (pH = 7.4): -2.264889
• Log P: 1.4950024
• 摩尔折射率: 99.9184 cm^3
• 极化性: 38.518314 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3