5-methyl-1'-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 442998
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(nc1)N1CCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnc(s1)N1CCCC1)nc[nH]2
• InChI: InChI=1S/C19H28N6S/c1-23-9-4-16-17(22-14-21-16)19(23)5-10-24(11-6-19)13-15-12-20-18(26-15)25-7-2-3-8-25/h12,14H,2-11,13H2,1H3,(H,21,22)
• InChIKey: FNCAKHAGOUDJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0077279
• LogD (pH = 7.4): 0.39343876
• Log P: 1.5775826
• 摩尔折射率: 106.8697 cm^3
• 极化性: 40.371754 Å^3
• 极化表面积: 51.29 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -0.89
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 3