3-(2-amino-1,3-thiazol-4-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: 591797
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCc1nc(sc1)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCc1csc(n1)N
• InChI: InChI=1S/C17H24N6OS/c1-22-7-4-13-15(20-11-19-13)17(22)5-8-23(9-6-17)14(24)3-2-12-10-25-16(18)21-12/h10-11H,2-9H2,1H3,(H2,18,21)(H,19,20)
• InChIKey: NWEYMHYSETZEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-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-(2-amino-1,3-thiazol-4-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 4-[3-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-3-oxopropyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.955548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0607033
• LogD (pH = 7.4): -0.5943918
• Log P: -0.24237849
• 摩尔折射率: 98.3741 cm^3
• 极化性: 37.134388 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 0.28
• LOG S: -3.37
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3