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

• ChemBase编号: 680864
• 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(ccc1OC)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C29H35N3O3/c1-34-14-13-30-29(33)27-17-23(19-32(27)24-15-21-8-3-4-9-22(21)16-24)31-18-26-25-10-6-5-7-20(25)11-12-28(26)35-2/h3-12,23-24,27,31H,13-19H2,1-2H3,(H,30,33)/t23-,27-/m0/s1
• InChIKey: FIEOHDAJHUBIOM-HOFKKMOUSA-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-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[(2-methoxynaphthalen-1-yl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[(2-methoxy-1-naphthyl)methyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.326542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21022011
• LogD (pH = 7.4): 1.9232708
• Log P: 3.502734
• 摩尔折射率: 138.7448 cm^3
• 极化性: 55.41433 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: -4.24
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7