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

• ChemBase编号: 599644
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(ccc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)C
• InChI: InChI=1S/C25H33N3O2/c1-18-6-5-7-19(12-18)16-27-22-15-24(25(29)26-10-11-30-2)28(17-22)23-13-20-8-3-4-9-21(20)14-23/h3-9,12,22-24,27H,10-11,13-17H2,1-2H3,(H,26,29)/t22-,24+/m1/s1
• InChIKey: GHCPATMRWVLIJN-VWNXMTODSA-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-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)-4-[(3-methylbenzyl)amino]-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.68
• LOG S: -3.8
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.21183282
• LogD (pH = 7.4): 1.2873319
• Log P: 3.1843498
• 摩尔折射率: 120.8726 cm^3
• 极化性: 47.137745 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
• Acid pKa: 15.527479
• 质子受体: 4
• 质子供体: 2