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

• ChemBase编号: 835561
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C21H33N5O3/c1-24(17-6-3-2-4-7-17)12-5-13-26-16-21(29-20(26)28)9-14-25(15-10-21)19(27)18-8-11-22-23-18/h8,11,17H,2-7,9-10,12-16H2,1H3,(H,22,23)
• InChIKey: CQJSIKDVGRTLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.595226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0139081
• LogD (pH = 7.4): -1.3103404
• Log P: 0.8447404
• 摩尔折射率: 111.4104 cm^3
• 极化性: 42.562145 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -3.0
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6