1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 528013
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c3c(onc3C)nc(c1)C)CC2
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C20H24N6O2/c1-12-10-14(16-13(2)24-28-18(16)23-12)19(27)26-8-5-20(6-9-26)17-15(21-11-22-17)4-7-25(20)3/h10-11H,4-9H2,1-3H3,(H,21,22)
• InChIKey: RSRQYKHLUKCWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-5-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9484497
• LogD (pH = 7.4): -0.57287455
• Log P: -0.25919208
• 摩尔折射率: 105.5118 cm^3
• 极化性: 39.790295 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.11
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 1