1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 467359
• 分子式: C25H31F2N3O2S
• 平均质量: 475.5943464
• 单一同位素质量: 475.21050469
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1F)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C25H31F2N3O2S/c1-28-11-4-12-29(14-13-28)25(31)24-15-20(33-19-9-7-18(32-2)8-10-19)16-30(24)17-21-22(26)5-3-6-23(21)27/h3,5-10,20,24H,4,11-17H2,1-2H3/t20-,24+/m1/s1
• InChIKey: KCFPOPIGNUVDDA-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,6-difluorobenzyl)-4-[(4-methoxyphenyl)thio]-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): 0.26097462
• LogD (pH = 7.4): 2.71593
• Log P: 3.372434
• 摩尔折射率: 129.4476 cm^3
• 极化性: 49.708313 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -2.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5