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

• ChemBase编号: 429581
• 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)c1[nH]ccc1)CC2)CCCN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C22H34N4O3/c1-24(18-7-3-2-4-8-18)13-6-14-26-17-22(29-21(26)28)10-15-25(16-11-22)20(27)19-9-5-12-23-19/h5,9,12,18,23H,2-4,6-8,10-11,13-17H2,1H3
• InChIKey: BPVWGPBJXCEKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7041069
• LogD (pH = 7.4): -1.0008838
• Log P: 1.7742337
• 摩尔折射率: 112.7313 cm^3
• 极化性: 43.435345 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.22
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 6