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

• ChemBase编号: 340269
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ncsc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cscn1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H21N5O2S/c24-16(12-1-2-12)23-6-3-13-15(20-10-19-13)18(23)4-7-22(8-5-18)17(25)14-9-26-11-21-14/h9-12H,1-8H2,(H,19,20)
• InChIKey: WCSURPNAINCRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(1,3-thiazol-4-ylcarbonyl)-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): -0.4583656
• LogD (pH = 7.4): -0.015905937
• Log P: -0.0038116674
• 摩尔折射率: 97.2702 cm^3
• 极化性: 36.723194 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: -0.32
• LOG S: -2.94
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2