1-(2-aminoethyl)-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 496923
• 分子式: C18H25FN6O2
• 平均质量: 376.4285032
• 单一同位素质量: 376.20230229
• SMILES: c1(nnn(c1)CCN)C(=O)NC[C@@H]1[C@@H](N([C@@H](C1)CO)C)c1c(F)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)CO
• InChI: InChI=1S/C18H25FN6O2/c1-24-13(11-26)8-12(17(24)14-4-2-3-5-15(14)19)9-21-18(27)16-10-25(7-6-20)23-22-16/h2-5,10,12-13,17,26H,6-9,11,20H2,1H3,(H,21,27)/t12-,13+,17-/m1/s1
• InChIKey: PWMPCZQOFJQYLX-IIYDPXPESA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[(2R*,3R*,5S*)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 109.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.729182
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.3254657
• LogD (pH = 7.4): -2.7439883
• Log P: 0.06441503
• 摩尔折射率: 110.9023 cm^3
• 极化性: 37.85619 Å^3
• 极化表面积: 109.3 Å^2