(2S,4S)-4-{[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 641752
• 分子式: C29H31ClN4O
• 平均质量: 487.03564
• 单一同位素质量: 486.21863931
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NC/C(=C/c1ccccc1)/Cl)C1Cc2c(C1)cccc2
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN[C@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C29H31ClN4O/c30-25(13-21-7-2-1-3-8-21)19-32-26-16-28(29(35)33-18-22-9-6-12-31-17-22)34(20-26)27-14-23-10-4-5-11-24(23)15-27/h1-13,17,26-28,32H,14-16,18-20H2,(H,33,35)/b25-13-/t26-,28-/m0/s1
• InChIKey: BBQPKXYSFDKHCW-QORLTHFCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 4.27
• LOG S: -5.27

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.670353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.652932
• LogD (pH = 7.4): 3.50579
• Log P: 4.0713835
• 摩尔折射率: 142.2784 cm^3
• 极化性: 55.032288 Å^3
• 极化表面积: 57.26 Å^2