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

• ChemBase编号: 865117
• 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)NCc1cc2c(cc1)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33N3O2/c1-33-13-12-29-28(32)27-17-25(19-31(27)26-15-23-8-4-5-9-24(23)16-26)30-18-20-10-11-21-6-2-3-7-22(21)14-20/h2-11,14,25-27,30H,12-13,15-19H2,1H3,(H,29,32)/t25-,27-/m0/s1
• InChIKey: ROTKDMUBHFSYHA-BDYUSTAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.640629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2776123
• LogD (pH = 7.4): 1.7423906
• Log P: 3.6604052
• 摩尔折射率: 132.2816 cm^3
• 极化性: 52.92537 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: -4.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7