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

• ChemBase编号: 697274
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C19H27N5O/c1-3-9-24-11-6-15-17(21-14-20-15)19(24)7-12-23(13-8-19)18(25)16-5-4-10-22(16)2/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,20,21)
• InChIKey: QDQYLRKSHVOHNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.253767
• LogD (pH = 7.4): 0.29966423
• Log P: 1.0477463
• 摩尔折射率: 99.569 cm^3
• 极化性: 37.446125 Å^3
• 极化表面积: 57.16 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: 1
• Log P: 0.29
• LOG S: -3.25
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3