3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 592259
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(cc1)C)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(nc1)C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-17(2)15-24(4)10-5-11-26-16-22(29-21(26)28)8-12-25(13-9-22)20(27)19-7-6-18(3)23-14-19/h6-7,14,17H,5,8-13,15-16H2,1-4H3
• InChIKey: QFILQROCWHRGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-methylpyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(6-methylpyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3595843
• LogD (pH = 7.4): -1.458282
• Log P: 1.1330788
• 摩尔折射率: 113.2596 cm^3
• 极化性: 43.63236 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.63
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7