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

• ChemBase编号: 390741
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1scnc1C
• InChI: InChI=1S/C18H25N5OS/c1-13-15(25-12-21-13)3-4-16(24)23-9-6-18(7-10-23)17-14(19-11-20-17)5-8-22(18)2/h11-12H,3-10H2,1-2H3,(H,19,20)
• InChIKey: NWKXTIVPRLBGHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4653476
• LogD (pH = 7.4): -0.058997326
• Log P: 0.2921911
• 摩尔折射率: 99.1538 cm^3
• 极化性: 37.74305 Å^3
• 极化表面积: 65.12 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: 0.8
• LOG S: -2.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3