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

• ChemBase编号: 705422
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H23ClN4O2/c22-16-3-1-2-15(12-16)19(27)25-10-7-21(8-11-25)18-17(23-13-24-18)6-9-26(21)20(28)14-4-5-14/h1-3,12-14H,4-11H2,(H,23,24)
• InChIKey: WJXUTCRKJZBHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-chlorobenzoyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-chlorobenzoyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(3-chlorobenzoyl)-5-(cyclopropylcarbonyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1010363
• LogD (pH = 7.4): 1.5434957
• Log P: 1.5555899
• 摩尔折射率: 107.2386 cm^3
• 极化性: 40.74767 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.32
• LOG S: -3.23
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2