1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one

• ChemBase编号: 407956
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CSCC1CC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CSCC1CC1
• InChI: InChI=1S/C20H28N4O2S/c25-17(12-27-11-14-1-2-14)23-9-6-20(7-10-23)18-16(21-13-22-18)5-8-24(20)19(26)15-3-4-15/h13-15H,1-12H2,(H,21,22)
• InChIKey: YWSMNYNPCZFEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(cyclopropylmethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(cyclopropylmethyl)sulfanyl]ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-{[(cyclopropylmethyl)thio]acetyl}-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): -0.0668088
• LogD (pH = 7.4): 0.37565047
• Log P: 0.38774472
• 摩尔折射率: 106.2347 cm^3
• 极化性: 41.03253 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5