methyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 601696
• 分子式: C20H26FN5O3
• 平均质量: 403.4505432
• 单一同位素质量: 403.20196794
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C(C)C)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)C(C)C)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O3/c1-13(2)25-11-16(26-12-17(23-24-26)20(28)29-3)10-18(25)19(27)22-9-8-14-4-6-15(21)7-5-14/h4-7,12-13,16,18H,8-11H2,1-3H3,(H,22,27)/t16-,18-/m0/s1
• InChIKey: GSDXFOSAKXYQJD-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-isopropylpyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-1-isopropyl-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.366692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.260201
• LogD (pH = 7.4): 1.8805717
• Log P: 2.212296
• 摩尔折射率: 116.8576 cm^3
• 极化性: 40.441917 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.11
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6