(2S,4S)-N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-1-(9H-fluoren-2-ylmethyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 482511
• 分子式: C37H33N5OS
• 平均质量: 595.75582
• 单一同位素质量: 595.2405817
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccn1)Cc1cc2c(c3c(C2)cccc3)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc2c(c1)Cc1c2cccc1)Sc1ncccn1)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C37H33N5OS/c43-36(40-29-14-13-26-12-11-25-6-2-4-9-33(25)41-34(26)20-29)35-21-30(44-37-38-16-5-17-39-37)23-42(35)22-24-10-15-32-28(18-24)19-27-7-1-3-8-31(27)32/h1-10,13-18,20,30,35,41H,11-12,19,21-23H2,(H,40,43)/t30-,35-/m0/s1
• InChIKey: PJTSDJGCXMODOS-QGRQJHSQSA-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-(9H-fluoren-2-ylmethyl)-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-(9H-fluoren-2-ylmethyl)-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-1-(9H-fluoren-2-ylmethyl)-4-(2-pyrimidinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.9255185
• LogD (pH = 7.4): 7.4316654
• Log P: 7.6556063
• 摩尔折射率: 180.4899 cm^3
• 极化性: 69.42589 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: 7.32
• LOG S: -9.12
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6