(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-(pyrimidin-2-ylsulfanyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 549919
• 分子式: C31H28F3N5OS
• 平均质量: 575.6471296
• 单一同位素质量: 575.1966662
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)C(F)(F)F)Sc1ncccn1)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C31H28F3N5OS/c32-31(33,34)23-7-3-5-20(15-23)18-39-19-25(41-30-35-13-4-14-36-30)17-28(39)29(40)37-24-12-11-22-10-9-21-6-1-2-8-26(21)38-27(22)16-24/h1-8,11-16,25,28,38H,9-10,17-19H2,(H,37,40)/t25-,28-/m0/s1
• InChIKey: OHYRNHHECKJFOR-LSYYVWMOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-(pyrimidin-2-ylsulfanyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-(pyrimidin-2-ylsulfanyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-(2-pyrimidinylthio)-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.9747467
• LogD (pH = 7.4): 6.7400584
• Log P: 6.767681
• 摩尔折射率: 157.6482 cm^3
• 极化性: 58.31494 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.27
• LOG S: -8.43
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6