6-(pyrrolidin-1-ylmethyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 491966
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(CN3CCCC3)(O)COCC1)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H22N6O3/c23-15(13-3-6-22-14(9-13)17-18-19-22)21-7-8-25-12-16(24,11-21)10-20-4-1-2-5-20/h3,6,9,24H,1-2,4-5,7-8,10-12H2
• InChIKey: GZDDNKFTQOSSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263876
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6042206
• LogD (pH = 7.4): -2.014197
• Log P: -0.3996997
• 摩尔折射率: 103.5093 cm^3
• 极化性: 34.260624 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.29
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 3