N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 543801
• 分子式: C13H26N2O2
• 平均质量: 242.35774
• 单一同位素质量: 242.19942808
• SMILES: C(=O)(C(N1CCCC1)C)N(CCC(O)(C)C)C
• Canonical SMILES: CC(C(=O)N(CCC(O)(C)C)C)N1CCCC1
• InChI: InChI=1S/C13H26N2O2/c1-11(15-8-5-6-9-15)12(16)14(4)10-7-13(2,3)17/h11,17H,5-10H2,1-4H3
• InChIKey: KEQZUTLFXUZMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-(pyrrolidin-1-yl)propanamide
• 别名: N-(3-hydroxy-3-methylbutyl)-N-methyl-2-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.354322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4487522
• LogD (pH = 7.4): -0.68466383
• Log P: 0.35013342
• 摩尔折射率: 69.9379 cm^3
• 极化性: 27.299047 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.46
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5