8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 856543
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C14H19N5O3/c20-12(11-10-9(1-4-15-11)17-8-18-10)19-5-2-14(3-6-19)7-16-13(21)22-14/h8,11,15H,1-7H2,(H,16,21)(H,17,18)
• InChIKey: JPUXDIHPJORGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.464903
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0063272
• LogD (pH = 7.4): -1.8437554
• Log P: -1.7379285
• 摩尔折射率: 77.0016 cm^3
• 极化性: 29.868782 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.56
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 1