(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 473297
• 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)NCCOC)C[C@H](C1)NCc1c2c(ccc1)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C28H33N3O2/c1-33-14-13-29-28(32)27-17-24(19-31(27)25-15-21-8-2-3-9-22(21)16-25)30-18-23-11-6-10-20-7-4-5-12-26(20)23/h2-12,24-25,27,30H,13-19H2,1H3,(H,29,32)/t24-,27+/m1/s1
• InChIKey: GQLLWSFRHPODCR-SQHAQQRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-[(naphthalen-1-ylmethyl)amino]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-[(1-naphthylmethyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.583528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19807823
• LogD (pH = 7.4): 1.538172
• Log P: 3.6604052
• 摩尔折射率: 132.2816 cm^3
• 极化性: 52.926132 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -4.23
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7