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

• ChemBase编号: 375653
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C29H35N3O3/c1-34-14-13-30-29(33)27-17-23(19-32(27)24-15-20-7-3-4-8-21(20)16-24)31-18-22-11-12-28(35-2)26-10-6-5-9-25(22)26/h3-12,23-24,27,31H,13-19H2,1-2H3,(H,30,33)/t23-,27+/m1/s1
• InChIKey: ZFPFRJZOPSZVAD-KCWPFWIISA-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-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[(4-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[(4-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.503779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.041132133
• LogD (pH = 7.4): 1.4096466
• Log P: 3.502734
• 摩尔折射率: 138.7448 cm^3
• 极化性: 55.417976 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -4.25
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7