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

• ChemBase编号: 642462
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C1Oc3c(OC1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C1COc3c(O1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-2-10-26-11-7-16-20(24-15-23-16)22(26)8-12-25(13-9-22)21(27)19-14-28-17-5-3-4-6-18(17)29-19/h3-6,15,19H,2,7-14H2,1H3,(H,23,24)
• InChIKey: QDKSGMVUICXSMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.500779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9043637
• LogD (pH = 7.4): 0.6455185
• Log P: 1.3696742
• 摩尔折射率: 109.5671 cm^3
• 极化性: 42.50711 Å^3
• 极化表面积: 70.69 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: 2.25
• LOG S: -4.01
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3