5-cyclobutanecarbonyl-1'-(pyrrolidine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 717944
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1NCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C1CCCN1
• InChI: InChI=1S/C20H29N5O2/c26-18(14-3-1-4-14)25-10-6-15-17(23-13-22-15)20(25)7-11-24(12-8-20)19(27)16-5-2-9-21-16/h13-14,16,21H,1-12H2,(H,22,23)
• InChIKey: TWHLCKVDFYTNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyrrolidine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyrrolidine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-prolyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.351242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9933825
• LogD (pH = 7.4): -2.7022429
• Log P: -0.33185625
• 摩尔折射率: 101.7849 cm^3
• 极化性: 39.493122 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.29
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2