5-{[(1S,2R)-2-aminocyclobutyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 449242
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(c(c([nH]c1C)C(=O)N[C@@H]1[C@@H](CC1)N)C)C(=O)O
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C12H17N3O3/c1-5-9(12(17)18)6(2)14-10(5)11(16)15-8-4-3-7(8)13/h7-8,14H,3-4,13H2,1-2H3,(H,15,16)(H,17,18)/t7-,8+/m1/s1
• InChIKey: RHCWQPOASDHAJX-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,2R)-2-aminocyclobutyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-{[(1S,2R)-2-aminocyclobutyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-({[(1S*,2R*)-2-aminocyclobutyl]amino}carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1535249
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.117854
• LogD (pH = 7.4): -2.1221614
• Log P: -2.1169116
• 摩尔折射率: 66.9477 cm^3
• 极化性: 24.964592 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.58
• LOG S: -1.53
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3