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

• ChemBase编号: 528594
• 分子式: C32H33N5O2S
• 平均质量: 551.70172
• 单一同位素质量: 551.23549632
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ncccn1
• InChI: InChI=1S/C32H33N5O2S/c1-21-16-22(8-13-30(21)39-2)19-37-20-26(40-32-33-14-5-15-34-32)18-29(37)31(38)35-25-12-11-24-10-9-23-6-3-4-7-27(23)36-28(24)17-25/h3-8,11-17,26,29,36H,9-10,18-20H2,1-2H3,(H,35,38)/t26-,29-/m0/s1
• InChIKey: MKAVFWWCIMQBEJ-WNJJXGMVSA-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}-1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)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}-1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(4-methoxy-3-methylbenzyl)-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.51638
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.817137
• LogD (pH = 7.4): 6.122488
• Log P: 6.2455826
• 摩尔折射率: 163.1789 cm^3
• 极化性: 61.666504 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 5.8
• LOG S: -7.54
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6