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

• ChemBase编号: 863619
• 分子式: C18H24N6O3S
• 平均质量: 404.48656
• 单一同位素质量: 404.16305966
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c(nns1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1snnc1CC)nc[nH]2
• InChI: InChI=1S/C18H24N6O3S/c1-3-12-15(28-22-21-12)17(26)23-8-5-18(6-9-23)16-13(19-11-20-16)4-7-24(18)14(25)10-27-2/h11H,3-10H2,1-2H3,(H,19,20)
• InChIKey: LBQJBRXAOUWUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-ethyl-1,2,3-thiadiazole-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'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(4-ethyl-1,2,3-thiadiazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.903829
• LogD (pH = 7.4): -0.46138304
• Log P: -0.44928947
• 摩尔折射率: 104.7885 cm^3
• 极化性: 39.12478 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -3.12
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4