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

• ChemBase编号: 545483
• 分子式: C31H30N4OS
• 平均质量: 506.6611
• 单一同位素质量: 506.2140326
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@@H](C1)Sc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccccc1)Sc1ccccn1)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C31H30N4OS/c36-31(33-25-16-15-24-14-13-23-10-4-5-11-27(23)34-28(24)18-25)29-19-26(37-30-12-6-7-17-32-30)21-35(29)20-22-8-2-1-3-9-22/h1-12,15-18,26,29,34H,13-14,19-21H2,(H,33,36)/t26-,29-/m0/s1
• InChIKey: ZNQKCUNEXYSRLD-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-benzyl-4-(pyridin-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-benzyl-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-benzyl-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6856213
• LogD (pH = 7.4): 6.244809
• Log P: 6.511342
• 摩尔折射率: 153.2208 cm^3
• 极化性: 58.28752 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 6.34
• LOG S: -7.25
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6