5-cyclobutanecarbonyl-1'-(pyrrolidine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 325063
• 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)C1CNCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C1CNCC1
• InChI: InChI=1S/C20H29N5O2/c26-18(15-4-8-21-12-15)24-10-6-20(7-11-24)17-16(22-13-23-17)5-9-25(20)19(27)14-2-1-3-14/h13-15,21H,1-12H2,(H,22,23)
• InChIKey: DPACCVFQSXNPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(pyrrolidine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(pyrrolidine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(pyrrolidin-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.356075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3322225
• LogD (pH = 7.4): -3.5203078
• Log P: -0.77962434
• 摩尔折射率: 102.0409 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: 0.19
• LOG S: -3.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2