1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 788424
• 分子式: C26H32F3N3O2S
• 平均质量: 507.6113896
• 单一同位素质量: 507.21673294
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)C(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H32F3N3O2S/c1-30-11-4-12-31(14-13-30)25(33)24-16-23(35-22-9-7-21(34-2)8-10-22)18-32(24)17-19-5-3-6-20(15-19)26(27,28)29/h3,5-10,15,23-24H,4,11-14,16-18H2,1-2H3/t23-,24+/m1/s1
• InChIKey: QEXMVKCKAWZELK-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-4-[(4-methoxyphenyl)thio]-1-[3-(trifluoromethyl)benzyl]-L-prolyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33449614
• LogD (pH = 7.4): 3.2356844
• Log P: 3.9648786
• 摩尔折射率: 134.9885 cm^3
• 极化性: 51.341537 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.43
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5