1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 646600
• 分子式: C25H32F3N5O2S
• 平均质量: 523.6140896
• 单一同位素质量: 523.22288095
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OC(F)(F)F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H32F3N5O2S/c1-17-13-18(2)30-24(29-17)36-21-14-22(23(34)32-10-4-9-31(3)11-12-32)33(16-21)15-19-5-7-20(8-6-19)35-25(26,27)28/h5-8,13,21-22H,4,9-12,14-16H2,1-3H3/t21-,22+/m1/s1
• InChIKey: ZAPQLBBPMFTTDU-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-[4-(trifluoromethoxy)benzyl]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.03175867
• LogD (pH = 7.4): 2.957438
• Log P: 3.6938288
• 摩尔折射率: 131.4152 cm^3
• 极化性: 51.36454 Å^3
• 极化表面积: 61.8 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: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.76
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6