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

• ChemBase编号: 330077
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)COC)CC2)c(nc(s1)C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C19H25N5O3S/c1-12-16(28-13(2)22-12)18(26)23-8-5-19(6-9-23)17-14(20-11-21-17)4-7-24(19)15(25)10-27-3/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: MERKBGQUJYOZPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(dimethyl-1,3-thiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(dimethyl-1,3-thiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-(methoxyacetyl)-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): -1.4113344
• LogD (pH = 7.4): -0.9688001
• Log P: -0.95670545
• 摩尔折射率: 105.5127 cm^3
• 极化性: 39.846123 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: -0.61
• LOG S: -2.92
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3