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

• ChemBase编号: 383082
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1n(C3CC3)ccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C1CC1)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-2-18(27)26-11-7-16-19(23-14-22-16)21(26)8-12-24(13-9-21)20(28)17-4-3-10-25(17)15-5-6-15/h3-4,10,14-15H,2,5-9,11-13H2,1H3,(H,22,23)
• InChIKey: LCGGOVYCTLZNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(1-cyclopropylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10685564
• LogD (pH = 7.4): 0.54931635
• Log P: 0.56141067
• 摩尔折射率: 106.4057 cm^3
• 极化性: 40.180695 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: -0.43
• LOG S: -2.92
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3