5-(2-methylpropyl)-1'-(1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 773901
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c[nH]cc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]cc1)nc[nH]2)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)12-24-8-4-16-17(22-13-21-16)19(24)5-9-23(10-6-19)18(25)15-3-7-20-11-15/h3,7,11,13-14,20H,4-6,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: MPASJEAZVHXMQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2636998
• LogD (pH = 7.4): 0.3055029
• Log P: 1.2690419
• 摩尔折射率: 99.2664 cm^3
• 极化性: 37.52626 Å^3
• 极化表面积: 68.02 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: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3