2-(2-methyl-1,3-thiazol-4-yl)-1-{1'-methyl-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 468294
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: C12(N(C(=O)Cc3nc(sc3)C)CCc3c1[nH]cn3)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)N(CCc1c2[nH]cn1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H23N5OS/c1-12-20-13(10-24-12)9-15(23)22-6-3-14-16(19-11-18-14)17(22)4-7-21(2)8-5-17/h10-11H,3-9H2,1-2H3,(H,18,19)
• InChIKey: LHUPQVRZKCEDAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9426286
• LogD (pH = 7.4): -0.8701735
• Log P: -0.034597553
• 摩尔折射率: 93.7757 cm^3
• 极化性: 35.982994 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.63
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2