5-cyclopropanecarbonyl-1'-(1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 617565
• 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)c1c[nH]cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1c[nH]cc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H23N5O2/c25-17(14-3-7-20-11-14)23-9-5-19(6-10-23)16-15(21-12-22-16)4-8-24(19)18(26)13-1-2-13/h3,7,11-13,20H,1-2,4-6,8-10H2,(H,21,22)
• InChIKey: ZSHLOZFJFMDZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(1H-pyrrol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.42312422
• LogD (pH = 7.4): 0.019335052
• Log P: 0.03142934
• 摩尔折射率: 97.1926 cm^3
• 极化性: 36.58879 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: -0.95
• LOG S: -2.28
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2