4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide

• ChemBase编号: 367296
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CC3(OC2)CCNCC3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-11-16(2)25(24-15)13-17-3-5-18(6-4-17)20(26)23-19-12-21(27-14-19)7-9-22-10-8-21/h3-6,11,19,22H,7-10,12-14H2,1-2H3,(H,23,26)
• InChIKey: PJKJIEBUNQUMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-1-oxa-8-azaspiro[4.5]dec-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.117732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2224433
• LogD (pH = 7.4): -1.5211006
• Log P: 0.9995801
• 摩尔折射率: 116.9464 cm^3
• 极化性: 40.33945 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4