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

• ChemBase编号: 320119
• 分子式: C22H29F2N5OS
• 平均质量: 449.5603664
• 单一同位素质量: 449.20608801
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(F)cccc1F
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)Sc1nccn1C
• InChI: InChI=1S/C22H29F2N5OS/c1-26-8-4-9-28(12-11-26)21(30)20-13-16(31-22-25-7-10-27(22)2)14-29(20)15-17-18(23)5-3-6-19(17)24/h3,5-7,10,16,20H,4,8-9,11-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: WZSAOPHIASBDLU-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[(2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,6-difluorobenzyl)-4-[(1-methyl-1H-imidazol-2-yl)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): -0.7857002
• LogD (pH = 7.4): 1.6712695
• Log P: 2.3195612
• 摩尔折射率: 120.3092 cm^3
• 极化性: 45.821968 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5