4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 393934
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C20H31N3O4/c1-16-4-7-22(8-5-16)12-17-2-3-18(27-17)19(24)23-9-11-26-20(14-23)13-21-6-10-25-15-20/h2-3,16,21H,4-15H2,1H3
• InChIKey: ZJGFKBWCEATXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 极化性: 39.93265 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9376016
• LogD (pH = 7.4): -1.6877105
• Log P: 0.5123995
• 摩尔折射率: 102.8647 cm^3

Provided by Chembridge

• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.49