2-methoxy-1-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 447792
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(ncs1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1scnc1C)nc[nH]2
• InChI: InChI=1S/C18H23N5O3S/c1-12-15(27-11-21-12)17(25)22-7-4-18(5-8-22)16-13(19-10-20-16)3-6-23(18)14(24)9-26-2/h10-11H,3-9H2,1-2H3,(H,19,20)
• InChIKey: ZMIFREVSMDKKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(4-methyl-1,3-thiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-1'-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5343236
• LogD (pH = 7.4): -1.0918639
• Log P: -1.0797702
• 摩尔折射率: 101.072 cm^3
• 极化性: 38.096394 Å^3
• 极化表面积: 91.42 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: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.26
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3