2-{[(3R,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase编号: 419420
• 分子式: C25H29F2N5OS
• 平均质量: 485.5924664
• 单一同位素质量: 485.20608801
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H29F2N5OS/c1-30-9-4-10-31(12-11-30)24(33)23-14-19(34-25-28-21-5-2-3-6-22(21)29-25)16-32(23)15-17-7-8-18(26)13-20(17)27/h2-3,5-8,13,19,23H,4,9-12,14-16H2,1H3,(H,28,29)/t19-,23+/m1/s1
• InChIKey: YERXNTQZGLNLBK-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(3R,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-({(3R,5S)-1-(2,4-difluorobenzyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.436446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25630286
• LogD (pH = 7.4): 2.832749
• Log P: 3.5006132
• 摩尔折射率: 131.3682 cm^3
• 极化性: 51.5119 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.05
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5