3-[2-(dimethylamino)ethyl]-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 539972
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(o1)c1cc[nH]n1)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)11-12-24-14-19(27-18(24)25)6-9-23(10-7-19)13-15-3-4-17(26-15)16-5-8-20-21-16/h3-5,8H,6-7,9-14H2,1-2H3,(H,20,21)
• InChIKey: TWLBGPDLIORCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.207293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6507607
• LogD (pH = 7.4): -1.1212909
• Log P: 0.8760299
• 摩尔折射率: 102.6063 cm^3
• 极化性: 40.55871 Å^3
• 极化表面积: 77.84 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: 1
• Log P: 1.47
• LOG S: -2.17
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6