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

• ChemBase编号: 858069
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccncc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H23N5O2/c26-18(15-3-8-21-9-4-15)24-11-6-20(7-12-24)17-16(22-13-23-17)5-10-25(20)19(27)14-1-2-14/h3-4,8-9,13-14H,1-2,5-7,10-12H2,(H,22,23)
• InChIKey: YOIYJSDZVYGKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(pyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(pyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-isonicotinoyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7235513
• LogD (pH = 7.4): -0.27825776
• Log P: -0.2661272
• 摩尔折射率: 100.2769 cm^3
• 极化性: 37.973625 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.74
• LOG S: -2.54
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2