5-cyclopropanecarbonyl-1'-(dimethyl-1,3-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 591584
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C4CC4)CCc4c3nc[nH]4)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1oc(nc1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H25N5O3/c1-12-16(28-13(2)23-12)19(27)24-9-6-20(7-10-24)17-15(21-11-22-17)5-8-25(20)18(26)14-3-4-14/h11,14H,3-10H2,1-2H3,(H,21,22)
• InChIKey: YEGMCZKTWQWPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(dimethyl-1,3-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(dimethyl-1,3-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3866818
• LogD (pH = 7.4): -0.9442216
• Log P: -0.93212736
• 摩尔折射率: 102.0529 cm^3
• 极化性: 38.446163 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.07
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2