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

• ChemBase编号: 597094
• 分子式: C25H32F3N5OS
• 平均质量: 507.6146896
• 单一同位素质量: 507.22796633
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc(cc(n2)C)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H32F3N5OS/c1-17-13-18(2)30-24(29-17)35-20-14-22(23(34)32-10-6-9-31(3)11-12-32)33(16-20)15-19-7-4-5-8-21(19)25(26,27)28/h4-5,7-8,13,20,22H,6,9-12,14-16H2,1-3H3/t20-,22+/m1/s1
• InChIKey: OSHSMXVZSQHMAX-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21774302
• LogD (pH = 7.4): 2.458692
• Log P: 3.1405656
• 摩尔折射率: 134.3186 cm^3
• 极化性: 50.627472 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5