1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 416254
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(N1CCN(C2CC3(OCC2)CCOCC3)CC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H26N2O4/c21-17(16-2-1-10-23-16)20-8-6-19(7-9-20)15-3-11-24-18(14-15)4-12-22-13-5-18/h1-2,10,15H,3-9,11-14H2
• InChIKey: FDMOMDFTUDSBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0984006
• LogD (pH = 7.4): -0.41142482
• Log P: 0.024745371
• 摩尔折射率: 90.2114 cm^3
• 极化性: 34.73782 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.02
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 2