N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 862573
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-4-16(21)18-13-7-5-6-12(8-13)17(22)19-9-14(20)15(10-19)23-11(2)3/h5-8,11,14-15,20H,4,9-10H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
• InChIKey: DKRANZUTXQVZLM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{3-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidine-1-carbonyl]phenyl}propanamide
• 别名: N-(3-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.502399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.193799
• LogD (pH = 7.4): 1.1937988
• Log P: 1.1937991
• 摩尔折射率: 88.2943 cm^3
• 极化性: 33.385952 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.49
• LOG S: -2.81
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5