1-{4-[2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-7-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 470929
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)c2occc2)CC2(CN(C3CCN(C(=O)C(C)C)CC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC2(C1)CCN(C2)C(=O)c1ccco1)C(C)C
• InChI: InChI=1S/C22H33N3O3/c1-17(2)20(26)23-11-6-18(7-12-23)24-10-4-8-22(15-24)9-13-25(16-22)21(27)19-5-3-14-28-19/h3,5,14,17-18H,4,6-13,15-16H2,1-2H3
• InChIKey: TYXBRERPPPUPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-7-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[2-(furan-2-carbonyl)-2,7-diazaspiro[4.5]decan-7-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 2-(2-furoyl)-7-(1-isobutyrylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9040726
• LogD (pH = 7.4): -0.40229934
• Log P: 1.3764898
• 摩尔折射率: 109.026 cm^3
• 极化性: 41.89975 Å^3
• 极化表面积: 57.0 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: 2.04
• LOG S: -3.77
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3