1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one

• ChemBase编号: 493520
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCc1n(ccc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCc1cccn1C
• InChI: InChI=1S/C20H27N5O2/c1-15(26)25-11-7-17-19(22-14-21-17)20(25)8-12-24(13-9-20)18(27)6-5-16-4-3-10-23(16)2/h3-4,10,14H,5-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: TWKPIEIBDURCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1-methyl-1H-pyrrol-2-yl)propan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1-methylpyrrol-2-yl)propan-1-one
• 别名: 5-acetyl-1'-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7904199
• LogD (pH = 7.4): -0.34795755
• Log P: -0.3358631
• 摩尔折射率: 103.374 cm^3
• 极化性: 39.273323 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: 0.66
• LOG S: -2.46
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3