N-cyclopentyl-4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-4-oxobutanamide

• ChemBase编号: 421133
• 分子式: C16H28N2O4
• 平均质量: 312.40452
• 单一同位素质量: 312.20490739
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C16H28N2O4/c1-11(2)22-14-10-18(9-13(14)19)16(21)8-7-15(20)17-12-5-3-4-6-12/h11-14,19H,3-10H2,1-2H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: PAUGYAZMNRIECT-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.76123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0023235807
• LogD (pH = 7.4): -0.002323665
• Log P: -0.0023234754
• 摩尔折射率: 82.1593 cm^3
• 极化性: 32.51894 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.63
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6