N-{[(2S,4S)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}-3-methylbutanamide

• ChemBase编号: 551778
• 分子式: C15H25FN6O2
• 平均质量: 340.3964032
• 单一同位素质量: 340.20230229
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)CC(C)C)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1C[C@H](C[C@H]1CNC(=O)CC(C)C)F
• InChI: InChI=1S/C15H25FN6O2/c1-10(2)5-14(23)18-7-12-6-11(16)8-22(12)15(24)13-9-21(4-3-17)20-19-13/h9-12H,3-8,17H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
• InChIKey: FSFNECXUZHSQEV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[1-(2-aminoethyl)-1H-1,2,3-triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}-3-methylbutanamide
• IUPAC传统名: N-{[(2S,4S)-1-[1-(2-aminoethyl)-1,2,3-triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}-3-methylbutanamide
• 别名: N-[((2S,4S)-1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-fluoropyrrolidin-2-yl)methyl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.892199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.429962
• LogD (pH = 7.4): -2.6022167
• Log P: -0.4299659
• 摩尔折射率: 97.7751 cm^3
• 极化性: 32.958305 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.43
• LOG S: -0.92
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 7