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

• ChemBase编号: 862122
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(C3CC3)ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C1CC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H27N5O2/c28-20(15-3-4-15)27-11-7-17-19(24-14-23-17)22(27)8-12-25(13-9-22)21(29)18-2-1-10-26(18)16-5-6-16/h1-2,10,14-16H,3-9,11-13H2,(H,23,24)
• InChIKey: HRNGTTJIKKUNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1-cyclopropyl-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-cyclopropylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-cyclopropyl-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): 0.18611744
• LogD (pH = 7.4): 0.6285768
• Log P: 0.6406711
• 摩尔折射率: 109.178 cm^3
• 极化性: 41.296078 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: -0.6
• LOG S: -2.87
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3