(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 606323
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NCc1c2c(ccc1OC)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C28H33N3O2/c1-3-29-28(32)26-16-22(18-31(26)23-14-20-9-4-5-10-21(20)15-23)30-17-25-24-11-7-6-8-19(24)12-13-27(25)33-2/h4-13,22-23,26,30H,3,14-18H2,1-2H3,(H,29,32)/t22-,26+/m1/s1
• InChIKey: ZVFSWZDLOLRGSL-GJZUVCINSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.47041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5200699
• LogD (pH = 7.4): 2.3146572
• Log P: 3.9065175
• 摩尔折射率: 132.4499 cm^3
• 极化性: 52.90854 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.51
• LOG S: -4.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5