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

• ChemBase编号: 721488
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-23-9-2-3-16(23)19(27)24-11-7-20(8-12-24)17-15(21-13-22-17)6-10-25(20)18(26)14-4-5-14/h2-3,9,13-14H,4-8,10-12H2,1H3,(H,21,22)
• InChIKey: HTKYZMUHQWCKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1-methyl-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-methylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-methyl-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): -0.27944705
• LogD (pH = 7.4): 0.16301227
• Log P: 0.17510653
• 摩尔折射率: 101.9668 cm^3
• 极化性: 38.345387 Å^3
• 极化表面积: 74.23 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: 1
• Log P: -0.86
• LOG S: -2.46
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2