3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 567857
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N(CC(=O)N2C(CCn3nccc3)CCCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H29N5O3/c25-17(14-22-15-19(27-18(22)26)6-9-20-10-7-19)24-12-2-1-4-16(24)5-13-23-11-3-8-21-23/h3,8,11,16,20H,1-2,4-7,9-10,12-15H2
• InChIKey: MVFQXYJLLRQMMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.353374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4468613
• LogD (pH = 7.4): -2.5091405
• Log P: -0.2495764
• 摩尔折射率: 111.3301 cm^3
• 极化性: 39.093956 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5