3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 693186
• 分子式: C12H21N5O3
• 平均质量: 283.32684
• 单一同位素质量: 283.16443956
• SMILES: c1(nc(no1)CN1CC(CC1)(CN(C)C)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C12H21N5O3/c1-13-10(18)11-14-9(15-20-11)6-17-5-4-12(19,8-17)7-16(2)3/h19H,4-8H2,1-3H3,(H,13,18)
• InChIKey: VSYRDAUCFLXKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -1.13
• LOG S: -1.61
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 2

JChem

• 摩尔折射率: 74.9474 cm^3
• 极化性: 27.901947 Å^3
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.61226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.785467
• LogD (pH = 7.4): -3.3102028
• Log P: -1.3220328