1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 665657
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCCn1ncnc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C13H21N5O/c14-12-7-17(6-11(12)10-3-4-10)13(19)2-1-5-18-9-15-8-16-18/h8-12H,1-7,14H2/t11-,12+/m1/s1
• InChIKey: BRCXIBBXBFSEQK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.722206
• LogD (pH = 7.4): -2.7177563
• Log P: -0.7429435
• 摩尔折射率: 83.5703 cm^3
• 极化性: 27.80769 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.79
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5