3-[(dimethylamino)methyl]-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 417613
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(onc1C)c1cnc(N2CC(CC2)(CN(C)C)O)cc1
• Canonical SMILES: CN(CC1(O)CCN(C1)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C15H21N5O2/c1-11-17-14(22-18-11)12-4-5-13(16-8-12)20-7-6-15(21,10-20)9-19(2)3/h4-5,8,21H,6-7,9-10H2,1-3H3
• InChIKey: HKLNTXUQQDTQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.985764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.368491
• LogD (pH = 7.4): -0.6711686
• Log P: 1.0263107
• 摩尔折射率: 95.7529 cm^3
• 极化性: 32.041775 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4
• 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: -0.58
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4