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

• ChemBase编号: 316637
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(ccc1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H29N5O2/c1-15(2)26-10-3-4-18(26)21(29)25-12-8-22(9-13-25)19-17(23-14-24-19)7-11-27(22)20(28)16-5-6-16/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: KTZNDKNQIPJQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1-isopropylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-isopropyl-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: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49393588
• LogD (pH = 7.4): 0.9363952
• Log P: 0.9484895
• 摩尔折射率: 111.1342 cm^3
• 极化性: 42.017414 Å^3
• 极化表面积: 74.23 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: -3.41
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3