1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 709432
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(noc1CCC(=O)N1CC(CC1)(CN(C)C)O)c1ccncc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H23N5O3/c1-21(2)11-17(24)7-10-22(12-17)15(23)4-3-14-19-16(20-25-14)13-5-8-18-9-6-13/h5-6,8-9,24H,3-4,7,10-12H2,1-2H3
• InChIKey: XDDDGLSQUKOWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.983349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.58825
• LogD (pH = 7.4): -1.9275519
• Log P: -0.32797143
• 摩尔折射率: 103.6455 cm^3
• 极化性: 35.891033 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.86
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6