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

• ChemBase编号: 551956
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1n[nH]cc1)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc[nH]n1)C
• InChI: InChI=1S/C17H27N5O4/c1-20(11-12-25-2)9-10-22-13-17(26-16(22)24)4-7-21(8-5-17)15(23)14-3-6-18-19-14/h3,6H,4-5,7-13H2,1-2H3,(H,18,19)
• InChIKey: PMULPSFPCYJBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.324443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.999656
• LogD (pH = 7.4): -1.2282686
• Log P: -0.44182307
• 摩尔折射率: 96.5743 cm^3
• 极化性: 36.676193 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.39
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7