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

• ChemBase编号: 332391
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1sc(cc1)CC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)CC)nc[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-3-10-24-11-7-16-18(22-14-21-16)20(24)8-12-23(13-9-20)19(25)17-6-5-15(4-2)26-17/h5-6,14H,3-4,7-13H2,1-2H3,(H,21,22)
• InChIKey: AQCAPTYKNZKIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethylthiophene-2-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-ethylthiophene-2-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-ethyl-2-thienyl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62120414
• LogD (pH = 7.4): 2.1606967
• Log P: 2.8274958
• 摩尔折射率: 106.5062 cm^3
• 极化性: 40.247765 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4