N-[(3S,4R)-1-[(4-oxo-4H-chromen-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 738830
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C19H24N2O3/c1-12(2)16-9-21(10-17(16)20-13(3)22)8-14-11-24-18-7-5-4-6-15(18)19(14)23/h4-7,11-12,16-17H,8-10H2,1-3H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: QLCYLUAZWQAMNZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-oxo-4H-chromen-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[(4-oxochromen-3-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(4-oxo-4H-chromen-3-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.3663225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1587061
• LogD (pH = 7.4): 1.4040442
• Log P: 1.6739824
• 摩尔折射率: 92.6729 cm^3
• 极化性: 36.030582 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.4
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4