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

• ChemBase编号: 475904
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc[nH]n1)C)C
• InChI: InChI=1S/C19H31N5O3/c1-15(2)13-22(3)9-4-10-24-14-19(27-18(24)26)6-11-23(12-7-19)17(25)16-5-8-20-21-16/h5,8,15H,4,6-7,9-14H2,1-3H3,(H,20,21)
• InChIKey: MKKKGDSUQJTRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1H-pyrazole-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(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: 10.506745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5544894
• LogD (pH = 7.4): -1.6814917
• Log P: 0.4174218
• 摩尔折射率: 104.1404 cm^3
• 极化性: 39.61172 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 0.36
• LOG S: -2.26
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7