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

• ChemBase编号: 731388
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1n(C3CC3)ccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cccn1C1CC1)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-2-24-11-7-16-18(22-14-21-16)20(24)8-12-23(13-9-20)19(26)17-4-3-10-25(17)15-5-6-15/h3-4,10,14-15H,2,5-9,11-13H2,1H3,(H,21,22)
• InChIKey: LKQJMUGDYBRRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1-cyclopropylpyrrole-2-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-5-ethyl-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): -1.0250843
• LogD (pH = 7.4): 0.47143534
• Log P: 0.99078846
• 摩尔折射率: 102.2562 cm^3
• 极化性: 38.559605 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: 0.02
• LOG S: -3.1
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3