(3R)-3,4,4-trimethyl-1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 777286
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: N1(C(=O)c2n[nH]nc2C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cc1n[nH]nc1C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C11H18N4O2/c1-7-8(13-14-12-7)9(16)15-5-10(2,3)11(4,17)6-15/h17H,5-6H2,1-4H3,(H,12,13,14)/t11-/m0/s1
• InChIKey: NACQWTJZIRWMDO-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-(5-methyl-2H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 9.337419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17276801
• LogD (pH = 7.4): -0.17757048
• Log P: -0.17270572
• 摩尔折射率: 64.0217 cm^3
• 极化性: 23.70756 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.25
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 1