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

• ChemBase编号: 509295
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1nnccc1)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccnn1
• InChI: InChI=1S/C22H33N5O3/c1-25(18-7-3-2-4-8-18)13-6-14-27-17-22(30-21(27)29)10-15-26(16-11-22)20(28)19-9-5-12-23-24-19/h5,9,12,18H,2-4,6-8,10-11,13-17H2,1H3
• InChIKey: HKEDFVXQJMPNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(pyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[cyclohexyl(methyl)amino]propyl}-8-(pyridazin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5155857
• LogD (pH = 7.4): -1.8123609
• Log P: 0.96275634
• 摩尔折射率: 115.4294 cm^3
• 极化性: 43.96209 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.13
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6