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

• ChemBase编号: 500240
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2
• InChI: InChI=1S/C20H29N5O/c1-3-4-11-25-12-7-16-18(22-15-21-16)20(25)8-13-24(14-9-20)19(26)17-6-5-10-23(17)2/h5-6,10,15H,3-4,7-9,11-14H2,1-2H3,(H,21,22)
• InChIKey: UXZXORHAZFOFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9708094
• LogD (pH = 7.4): 0.5970031
• Log P: 1.4923149
• 摩尔折射率: 104.17 cm^3
• 极化性: 39.28655 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.49
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4