5-cyclopropanecarbonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 822887
• 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)c1c([nH]cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]c1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13-15(4-8-21-13)19(27)24-10-6-20(7-11-24)17-16(22-12-23-17)5-9-25(20)18(26)14-2-3-14/h4,8,12,14,21H,2-3,5-7,9-11H2,1H3,(H,22,23)
• InChIKey: HVQYVAUZPRNZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2-methyl-1H-pyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22356294
• LogD (pH = 7.4): 0.21889639
• Log P: 0.23099066
• 摩尔折射率: 102.3423 cm^3
• 极化性: 38.348606 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: -0.49
• LOG S: -2.77
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2