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

• ChemBase编号: 632848
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-3-16(25)24-10-6-14-17(21-13-20-14)19(24)7-11-23(12-8-19)18(26)15-5-4-9-22(15)2/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H,20,21)
• InChIKey: YLNUEWHTMBAQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35870883
• LogD (pH = 7.4): 0.0837518
• Log P: 0.095846154
• 摩尔折射率: 99.1945 cm^3
• 极化性: 37.229843 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.51
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2