(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 601723
• 分子式: C31H37N5O
• 平均质量: 495.65838
• 单一同位素质量: 495.29981083
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NC/C=C/c1ccc(N(C)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC/C=C/c1ccc(cc1)N(C)C)NCc1cccnc1
• InChI: InChI=1S/C31H37N5O/c1-35(2)28-13-11-23(12-14-28)7-6-16-33-27-19-30(31(37)34-21-24-8-5-15-32-20-24)36(22-27)29-17-25-9-3-4-10-26(25)18-29/h3-15,20,27,29-30,33H,16-19,21-22H2,1-2H3,(H,34,37)/b7-6+/t27-,30-/m0/s1
• InChIKey: MQURPAMBWHMLOZ-LBTRHOMSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-({(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}amino)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.25387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48648375
• LogD (pH = 7.4): 2.3183668
• Log P: 3.9426641
• 摩尔折射率: 151.9908 cm^3
• 极化性: 58.05724 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.66
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8