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

• ChemBase编号: 509381
• 分子式: C29H32FN3OS
• 平均质量: 489.6472832
• 单一同位素质量: 489.22501188
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(F)cc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)Nc1ccccc1CC2)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C29H32FN3OS/c1-19(2)17-33-18-25(35-24-13-10-22(30)11-14-24)16-28(33)29(34)31-23-12-9-21-8-7-20-5-3-4-6-26(20)32-27(21)15-23/h3-6,9-15,19,25,28,32H,7-8,16-18H2,1-2H3,(H,31,34)/t25-,28+/m1/s1
• InChIKey: JOVUFQLXYLFXAM-NAKRPHOHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-[(4-fluorophenyl)sulfanyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-4-[(4-fluorophenyl)sulfanyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-fluorophenyl)thio]-1-isobutyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.298073
• LogD (pH = 7.4): 6.065549
• Log P: 6.797089
• 摩尔折射率: 144.4122 cm^3
• 极化性: 54.718037 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 7.38
• LOG S: -7.6
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5