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

• ChemBase编号: 476563
• 分子式: C33H33N5OS
• 平均质量: 547.71302
• 单一同位素质量: 547.2405817
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1C[C@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ncccn1
• InChI: InChI=1S/C33H33N5OS/c1-23(18-24-8-3-2-4-9-24)21-38-22-28(40-33-34-16-7-17-35-33)20-31(38)32(39)36-27-15-14-26-13-12-25-10-5-6-11-29(25)37-30(26)19-27/h2-11,14-19,28,31,37H,12-13,20-22H2,1H3,(H,36,39)/b23-18+/t28-,31-/m0/s1
• InChIKey: IXCPKSDQKQNRLY-PVCXFWGESA-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516388
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.249503
• LogD (pH = 7.4): 6.6021914
• Log P: 6.7431097
• 摩尔折射率: 166.2751 cm^3
• 极化性: 62.769108 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: 6.5
• LOG S: -8.02
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7