1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol

• ChemBase编号: 792596
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CC(CC1)(CN(C)C)O)C
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C16H22N4O3/c1-10-7-12(13-11(2)18-23-14(13)17-10)15(21)20-6-5-16(22,9-20)8-19(3)4/h7,22H,5-6,8-9H2,1-4H3
• InChIKey: LTWNNCNDBSSVKT-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}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-3-[(dimethylamino)methyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.928313
• LogD (pH = 7.4): -2.3303995
• Log P: -0.7322954
• 摩尔折射率: 86.4458 cm^3
• 极化性: 32.98 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.63
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3