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

• ChemBase编号: 600461
• 分子式: C26H32F3N3O3S
• 平均质量: 523.6107896
• 单一同位素质量: 523.21164756
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)OC(F)(F)F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C26H32F3N3O3S/c1-30-12-3-13-31(15-14-30)25(33)24-16-23(36-22-10-8-20(34-2)9-11-22)18-32(24)17-19-4-6-21(7-5-19)35-26(27,28)29/h4-11,23-24H,3,12-18H2,1-2H3/t23-,24+/m1/s1
• InChIKey: SSSGCVRGKNJVET-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-4-[(4-methoxyphenyl)sulfanyl]-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-4-[(4-methoxyphenyl)thio]-1-[4-(trifluoromethoxy)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): 0.401544
• LogD (pH = 7.4): 3.6216679
• Log P: 4.5181417
• 摩尔折射率: 132.0851 cm^3
• 极化性: 52.07324 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.13
• LOG S: -3.17
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6