2-(acetamidomethyl)-N-(trimethyl-1H-pyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 771062
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5O3/c1-12-16(13(2)22(4)21-12)20-17(25)23-9-7-18(8-10-23)6-5-15(26-18)11-19-14(3)24/h15H,5-11H2,1-4H3,(H,19,24)(H,20,25)
• InChIKey: QRFDZFDRQCJEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetamidomethyl)-N-(trimethyl-1H-pyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 2-(acetamidomethyl)-N-(trimethylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 2-[(acetylamino)methyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.311331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5447989
• LogD (pH = 7.4): -0.5441234
• Log P: -0.5440635
• 摩尔折射率: 111.0056 cm^3
• 极化性: 37.36 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.7
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3