N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-indazole-3-carboxamide

• ChemBase编号: 863032
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC1CC2(OC1)CCNCC2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C16H20N4O2/c21-15(14-12-3-1-2-4-13(12)19-20-14)18-11-9-16(22-10-11)5-7-17-8-6-16/h1-4,11,17H,5-10H2,(H,18,21)(H,19,20)
• InChIKey: ZKWLTUPFBBAGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-1H-indazole-3-carboxamide
• 别名: N-1-oxa-8-azaspiro[4.5]dec-3-yl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.802628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9937954
• LogD (pH = 7.4): -2.2921576
• Log P: -0.6475132
• 摩尔折射率: 83.3323 cm^3
• 极化性: 32.976776 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -2.91
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 2