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

• ChemBase编号: 463299
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-18(2,3)16-12-15(20-21-16)13-23-8-6-19(7-9-23)14-24(17(25)26-19)11-10-22(4)5/h12H,6-11,13-14H2,1-5H3,(H,20,21)
• InChIKey: GIKPAGUOODSEOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8986418
• LogD (pH = 7.4): 0.18281604
• Log P: 1.4092357
• 摩尔折射率: 103.5949 cm^3
• 极化性: 40.0193 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 6