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

• ChemBase编号: 319924
• 分子式: C33H35N5OS
• 平均质量: 549.7289
• 单一同位素质量: 549.25623177
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(C)C)Sc1ncccn1)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C33H35N5OS/c1-22(2)24-10-8-23(9-11-24)20-38-21-28(40-33-34-16-5-17-35-33)19-31(38)32(39)36-27-15-14-26-13-12-25-6-3-4-7-29(25)37-30(26)18-27/h3-11,14-18,22,28,31,37H,12-13,19-21H2,1-2H3,(H,36,39)/t28-,31-/m0/s1
• InChIKey: FROAHVSOHHKDJU-IZEXYCQBSA-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-(propan-2-yl)phenyl]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-isopropylphenyl)methyl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(4-isopropylbenzyl)-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.568893
• LogD (pH = 7.4): 6.971712
• Log P: 7.134842
• 摩尔折射率: 165.8653 cm^3
• 极化性: 62.848263 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: 6.81
• LOG S: -8.4
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6