(2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 772702
• 分子式: C28H35ClN4O
• 平均质量: 479.0567
• 单一同位素质量: 478.24993944
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCC1=CC[C@@H]2C([C@H]1C2)(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)Cl)NCC1=CC[C@H]2C[C@@H]1C2(C)C)NCc1cccnc1
• InChI: InChI=1S/C28H35ClN4O/c1-28(2)22-8-7-21(25(28)12-22)16-31-24-13-26(27(34)32-15-20-4-3-11-30-14-20)33(18-24)17-19-5-9-23(29)10-6-19/h3-7,9-11,14,22,24-26,31H,8,12-13,15-18H2,1-2H3,(H,32,34)/t22-,24-,25-,26-/m0/s1
• InChIKey: QEGMXXCESPOYAC-GKXKVECMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chlorobenzyl)-4-({[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}amino)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.523735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5062323
• LogD (pH = 7.4): 1.7281328
• Log P: 3.755427
• 摩尔折射率: 137.9367 cm^3
• 极化性: 54.02518 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.07
• LOG S: -4.73
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8