N-{5-chloro-2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase编号: 423898
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)c2c(NC(=O)CC)cc(cc2)Cl)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C17H23ClN2O4/c1-4-16(22)19-13-7-11(18)5-6-12(13)17(23)20-8-14(21)15(9-20)24-10(2)3/h5-7,10,14-15,21H,4,8-9H2,1-3H3,(H,19,22)/t14-,15-/m0/s1
• InChIKey: YZGYEUPZSIMOFJ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-chloro-2-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC传统名: N-{5-chloro-2-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidine-1-carbonyl]phenyl}propanamide
• 别名: N-(5-chloro-2-{[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]carbonyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.444497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4478438
• LogD (pH = 7.4): 2.44784
• Log P: 2.4478438
• 摩尔折射率: 93.0991 cm^3
• 极化性: 35.307415 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: 2.32
• LOG S: -3.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5