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

• ChemBase编号: 645786
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc[nH]1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H23N5O2/c25-17(13-3-4-13)24-9-5-14-16(22-12-21-14)19(24)6-10-23(11-7-19)18(26)15-2-1-8-20-15/h1-2,8,12-13,20H,3-7,9-11H2,(H,21,22)
• InChIKey: QKIQIRWQMPMYGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5031231
• LogD (pH = 7.4): -0.060663983
• Log P: -0.048569538
• 摩尔折射率: 97.0701 cm^3
• 极化性: 36.58934 Å^3
• 极化表面积: 85.09 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: 2
• Log P: -1.32
• LOG S: -1.96
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2