1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 462647
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1csc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H25N5OS/c1-3-7-23-8-4-14-16(20-12-19-14)18(23)5-9-22(10-6-18)17(24)15-11-25-13(2)21-15/h11-12H,3-10H2,1-2H3,(H,19,20)
• InChIKey: ZVVWIIDUQOOXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1840075
• LogD (pH = 7.4): 0.35005254
• Log P: 0.9918929
• 摩尔折射率: 99.3131 cm^3
• 极化性: 37.5479 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: 0.55
• LOG S: -2.28
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3