5-propyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 863211
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1noc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C21H29N5O2/c1-2-10-26-11-7-16-19(23-14-22-16)21(26)8-12-25(13-9-21)20(27)18-15-5-3-4-6-17(15)28-24-18/h14H,2-13H2,1H3,(H,22,23)
• InChIKey: AGVIBOYGVJZTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35166442
• LogD (pH = 7.4): 1.1758789
• Log P: 1.7909286
• 摩尔折射率: 108.6197 cm^3
• 极化性: 40.47139 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.03
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3