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

• ChemBase编号: 586786
• 分子式: C30H28FN5OS
• 平均质量: 525.6396232
• 单一同位素质量: 525.19985976
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1F)Sc1ncccn1)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C30H28FN5OS/c31-25-8-3-1-7-22(25)18-36-19-24(38-30-32-14-5-15-33-30)17-28(36)29(37)34-23-13-12-21-11-10-20-6-2-4-9-26(20)35-27(21)16-23/h1-9,12-16,24,28,35H,10-11,17-19H2,(H,34,37)/t24-,28-/m0/s1
• InChIKey: RNBMOPOHXSXDAS-CUBQBAPOSA-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-[(2-fluorophenyl)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-[(2-fluorophenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(2-fluorobenzyl)-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.5163765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.151798
• LogD (pH = 7.4): 5.997808
• Log P: 6.0325346
• 摩尔折射率: 151.8909 cm^3
• 极化性: 57.025776 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.53
• LOG S: -7.35
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6