(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-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 852557
• 分子式: C28H30FN3OS
• 平均质量: 475.6207032
• 单一同位素质量: 475.20936182
• SMILES: N1([C@H](C(=O)Nc2cc3Nc4c(CCc3cc2)cccc4)C[C@H](C1)Sc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C(C)C)Sc1ccc(cc1)F)Nc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C28H30FN3OS/c1-18(2)32-17-24(34-23-13-10-21(29)11-14-23)16-27(32)28(33)30-22-12-9-20-8-7-19-5-3-4-6-25(19)31-26(20)15-22/h3-6,9-15,18,24,27,31H,7-8,16-17H2,1-2H3,(H,30,33)/t24-,27+/m1/s1
• InChIKey: DGBLHFLGAUQDFZ-SQHAQQRYSA-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-(propan-2-yl)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-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-4-[(4-fluorophenyl)thio]-1-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.516454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1942725
• LogD (pH = 7.4): 5.88414
• Log P: 6.3261685
• 摩尔折射率: 139.8354 cm^3
• 极化性: 52.8749 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 6.76
• LOG S: -6.98
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4