1'-[(5-cyclopentylthiophen-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 855812
• 分子式: C21H30N4S
• 平均质量: 370.5547
• 单一同位素质量: 370.21911798
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(cc1)C1CCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C1CCCC1)nc[nH]2
• InChI: InChI=1S/C21H30N4S/c1-24-11-8-18-20(23-15-22-18)21(24)9-12-25(13-10-21)14-17-6-7-19(26-17)16-4-2-3-5-16/h6-7,15-16H,2-5,8-14H2,1H3,(H,22,23)
• InChIKey: PMXXUZCLHVGMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-cyclopentylthiophen-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(5-cyclopentylthiophen-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-cyclopentyl-2-thienyl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.9556875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72924525
• LogD (pH = 7.4): 1.5541484
• Log P: 3.3040004
• 摩尔折射率: 108.7759 cm^3
• 极化性: 41.872738 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.54
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3