1-[(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane

• ChemBase编号: 371164
• 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(ccc(c1)F)F
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1cc(F)ccc1F)Sc1nccn1C
• InChI: InChI=1S/C22H29F2N5OS/c1-26-7-3-8-28(11-10-26)21(30)20-13-18(31-22-25-6-9-27(22)2)15-29(20)14-16-12-17(23)4-5-19(16)24/h4-6,9,12,18,20H,3,7-8,10-11,13-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: YZPDRLOFUMKKKT-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-1-[(2,5-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-[(2,5-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]-4-methyl-1,4-diazepane
• 别名: 1-{(4R)-1-(2,5-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): -0.8979857
• LogD (pH = 7.4): 1.6642247
• Log P: 2.3195612
• 摩尔折射率: 120.3092 cm^3
• 极化性: 45.822506 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: -2.53
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5