1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2H-1,2,3-triazol-2-yl)ethan-1-one

• ChemBase编号: 559988
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: N1(C(=O)Cn2nccn2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)Cn1nccn1
• InChI: InChI=1S/C11H18N4O2/c1-10(2)7-14(8-11(10,3)17)9(16)6-15-12-4-5-13-15/h4-5,17H,6-8H2,1-3H3/t11-/m0/s1
• InChIKey: WNVLLRBSMATFIK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-2-(1,2,3-triazol-2-yl)ethanone
• 别名: (3R)-3,4,4-trimethyl-1-(2H-1,2,3-triazol-2-ylacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64585024
• LogD (pH = 7.4): -0.6458498
• Log P: -0.64584976
• 摩尔折射率: 73.8466 cm^3
• 极化性: 23.979048 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2