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

• ChemBase编号: 582038
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CCCSC
• Canonical SMILES: CSCCCN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C18H28N4OS/c1-24-12-2-8-21-10-6-18(7-11-21)16-15(19-13-20-16)5-9-22(18)17(23)14-3-4-14/h13-14H,2-12H2,1H3,(H,19,20)
• InChIKey: OISQLRYHRLMDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[3-(methylsulfanyl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[3-(methylsulfanyl)propyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(methylthio)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.414808
• LogD (pH = 7.4): -0.50602865
• Log P: 0.8787128
• 摩尔折射率: 99.3294 cm^3
• 极化性: 38.370506 Å^3
• 极化表面积: 52.23 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: 1.07
• LOG S: -2.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5